From owner-chemistry@ccl.net Sun Nov 7 00:31:00 2010 From: "Jun Zhang coolrainbow]_[yahoo.cn" To: CCL Subject: CCL: question on Born-Oppenheimer approx. Message-Id: <-43090-101107002855-31143-uBezbeoJP7cTrO7bNVwywQ-.-server.ccl.net> X-Original-From: Jun Zhang Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=gb2312 Date: Sun, 7 Nov 2010 12:28:40 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: Jun Zhang [coolrainbow,yahoo.cn] Jun Zhang Nankai University coolrainbow++yahoo.cn --- 10年11月4日，周四, Jun Zhang 写道： Hi everyone: This question is quite fundermental. I share the somewhat similar opinion with Ulf Ekstrom. For an isolate molecule in vacuo, by time-independent SE beyond the BO approximation with bound state condition, e.g. CH3OCH3 and C2H5OH, they of ourse have the same form of SE and have the same solutions. BO approximation, although excellent, does not tell us why a particular nuclear configuration can be stable (geometry optimization is not the answer since the conception of PES is within the framework of BO). In my opinion, the introduction of BO approximation can be viewed as a "coarse grain" decription of the molecule world, i.e. "unknown" of the history of the molecule or the rest of the world. The stable existence of a specific configuration, CH3OCH3 or C2H5OH, might be traced back to a particular initial condition at time t=t0, which has made the solution of SE might have some special dynamics properties that the time evolution of the configuration is very slow. Another possibility is that the condense state of material might stabilize the molecule, or we may say that it is those molecular configurations which can "survive" or "be robust" in the environmant are able to be stationary, or as Ulf Ekstrom stated, "pointer state". BO approximation that fixes a known nuclear configuration, in my point of view, is the reduced description of all other "unknowns" Best wishes! Jun Zhang Nankai University coolrainbow++yahoo.cn From owner-chemistry@ccl.net Sun Nov 7 08:16:01 2010 From: "Frank Neese neese%a%thch.uni-bonn.de" To: CCL Subject: CCL:G: Antiferromagentism of dinulear transition metal complexes Message-Id: <-43091-101107024840-13544-RhiWx0h4gQrQVRTQF06gcw!A!server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-4--576063229 Date: Sun, 7 Nov 2010 08:51:05 +0100 Mime-Version: 1.0 (iPad Mail 7B405) Sent to CCL by: Frank Neese [neese++thch.uni-bonn.de] --Apple-Mail-4--576063229 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: quoted-printable Dear Sayed My article=20 Neese, F. Prediction of Molecular Spectra and Molecular Properties with Density = Functional Theory: from Fundamental Theory to Exchange Coupling Coord. Chem. Rev., 253, 526-563 (2009)=20 Provides a discussion on broken symmetry and exchange coupling. The ORCA = program has built in recipes to calculate broken symmetry states.=20 With my best regards, Frank Neese Von meinem iPad gesendet Am 06.11.2010 um 17:49 schrieb "elsayed elmeselhy = elsayed.elmes.*.yahoo.com" : > Dear All >=20 > Thanks for Adam Johannes for his useful reply. I have been optimized = two types of dinuclear cobalt complexes with different spin states = (singlet, triplet, quintet and septet). For one complex, I find the = septet state has the lowest energy. While for the other complex I found = the singlet spin state has the lowest energy. May questions are:=20 >=20 > (i) should I calculate the singlet broken asymmetry? > (ii) What is the recipe to calculate broken asymmetry? >=20 > Thanks in advance, > Sayed >=20 > --- On Thu, 11/4/10, Johannes Johansson johjo76*_*gmail.com = wrote: >=20 > From: Johannes Johansson johjo76*_*gmail.com = > Subject: CCL:G: Antiferromagentism of dinulear transition metal = complexes > To: "Mesa, Sayed " > Date: Thursday, November 4, 2010, 3:18 PM >=20 > Dear Sayed, >=20 > please see the following discussion in the CCL archive: > http://www.ccl.net/cgi-bin/ccl/message-new?2009+07+10+011 >=20 > For further reference: > Adam Johannes Johansson, Holger Noack, Per E. M. Siegbahn, Genqiang = Xue and Lawrence Que Jr. > Dalton Trans., 2009, 6741-6750 > DOI: 10.1039/B907263B > Best regards / Johannes > --=20 > Adam Johannes Johansson > Ph.D., M.Sc. > Division of Physical Chemistry > KTH (Royal Institute of Technology) > Teknikringen 36 > SE-100 44 Stockholm > Sweden > Office: 087908217 >=20 >=20 >=20 >=20 >=20 > 2010/11/2 Sayed Mesa elsayed.elmes-,-yahoo.com = >=20 > Sent to CCL by: "Sayed Mesa" [elsayed.elmes##yahoo.com] >=20 > Dear All: >=20 > I have measured the magnetism of some dinulear transition metal = complexes, where transition metals are Co2+, Ni2+ & Cu2+. Some complexes = shows strong antiferromagentism and some others shows weak = antiferromagentism while the remaining are ferromagentic. >=20 > I would like to optimize the geometries of these complexes with DFT = (Gaussian), but I am confused how can I define the spin of the dinuclear = complexs. By the way, the total number of eletrons of complexes is even = in all cases. >=20 > I know that diCobalet complex may have spin state of 1, 3, 5 or 7, = while diNikel complex have have spin states 1, 3 or 5. For dicopper, the = spin state may have 1 or 3. > My question: Should I optimize the geometries of all probabilities of = spin states and then choose the lowest energy among them. This scenario = is valid? >=20 > Thanks in advance, > Sayed >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 > E-mail to subscribers: CHEMISTRY[-]ccl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST[-]ccl.net or use>=20>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 >=20 >=20 >=20 >=20 >=20 --Apple-Mail-4--576063229 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear = Sayed

My = article 

Neese, F.
Prediction of Molecular Spectra = and Molecular Properties with Density Functional Theory: from = Fundamental Theory to Exchange Coupling
Coord. Chem. Rev., = 253, 526-563 (2009) 

Provides = a discussion on broken symmetry and exchange coupling. The ORCA program = has built in recipes to calculate broken symmetry = states. 

With my best regards,
Frank = Neese
Von meinem iPad = gesendet

Am 06.11.2010 um 17:49 schrieb "elsayed elmeselhy = elsayed.elmes.*.yahoo.com" <owner-chemistry*ccl.net>:
Dear All

Thanks = for  = Adam Johannes for his useful reply. I have been = optimized two types of dinuclear cobalt complexes with different spin = states (singlet, triplet, quintet and septet). For one complex, I find = the septet state has the lowest energy. While for the other complex I = found the singlet spin state has the lowest energy. May questions are: =

(i) should I calculate the singlet broken asymmetry?
(ii) What is the = recipe to calculate  = broken asymmetry?

Thanks in = advance,
Sayed

--- On Thu, 11/4/10, Johannes Johansson = johjo76*_*gmail.com <owner-chemistry:+:ccl.net> wrote:

From: Johannes Johansson johjo76*_*gmail.com = <owner-chemistry:+:ccl.net>
Subject: CCL:G: = Antiferromagentism of dinulear transition metal complexes
To: "Mesa, = Sayed " <elsayed.elmes:+:yahoo.com>
Date: Thursday, November 4, 2010, 3:18 PM

Dear = Sayed,

please see the following discussion in the CCL = archive:
http://= www.ccl.net/cgi-bin/ccl/message-new?2009+07+10+011

For further reference:
Adam = Johannes Johansson, Holger Noack, Per E. M. Siegbahn, Genqiang Xue and = Lawrence Que Jr.
Dalton Trans., 2009, 6741-6750

DOI: 10.1039/B907263B
Best regards / = Johannes
-- 
Adam Johannes Johansson
Ph.D., M.Sc.
Division of Physical = Chemistry
KTH (Royal Institute of Technology)
Teknikringen = 36
SE-100 44 Stockholm
Sweden
Office: = 087908217





2010/11/2 Sayed Mesa = elsayed.elmes-,-yahoo.com = <owner-chemistry[-]ccl.= net>

Sent to CCL by: "Sayed  Mesa" [elsayed.elmes##yahoo.com]

Dear All:

I have measured the magnetism of some dinulear transition metal = complexes, where transition metals are Co2+, Ni2+ & Cu2+. Some = complexes shows strong antiferromagentism and some others shows weak = antiferromagentism while the remaining are ferromagentic.

I would like to optimize the geometries of these complexes with DFT = (Gaussian), but I am confused how can I define the spin of the dinuclear = complexs. By the way, the total number of eletrons of complexes is even = in all cases.

I know that diCobalet complex may have spin state of 1, 3, 5 or 7, while = diNikel complex have have spin states 1, 3 or 5. For dicopper, the spin = state may have 1 or 3.
My question: Should I optimize the geometries of all probabilities of = spin states and then choose the lowest energy among them. This scenario = is valid?

Thanks in advance,
Sayed



-=3D This is automatically added to each message by the mailing script = =3D-

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= --Apple-Mail-4--576063229-- From owner-chemistry@ccl.net Sun Nov 7 11:32:00 2010 From: "Jerome Kieffer jerome.Kieffer!A!terre-adelie.org" To: CCL Subject: CCL: LAPACK, BLAS Message-Id: <-43092-101106161527-16017-8/WzycO4goSwA5htEffBXA*server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 6 Nov 2010 21:15:19 +0100 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [jerome.Kieffer]~[terre-adelie.org] On Sat, 6 Nov 2010 14:43:47 -0400 "John McKelvey jmmckel[A]gmail.com" wrote: > > Sent to CCL by: John McKelvey [jmmckel{:}gmail.com] > Folks, > > I've found that the free WINDOS G95 compiler is quite useful. Are > there LAPACK and BLAS libraries that would link with Windows G95 > object files? Lapack and Blas are at the origin F77 libraries ... have your tried to compile them with g95 ? This works out of the box on my linux computer. Hope this helps -- J閞鬽e KIEFFER http://www.terre-adelie.org From owner-chemistry@ccl.net Sun Nov 7 12:06:00 2010 From: "Bilel Mansouri bilelmansouri80/a\yahoo.fr" To: CCL Subject: CCL:G: help Message-Id: <-43093-101107060257-11915-C4WQPSe/VkUrw2mPduGHwQ[#]server.ccl.net> X-Original-From: Bilel Mansouri Content-Type: multipart/alternative; boundary="0-760998138-1289127768=:97715" Date: Sun, 7 Nov 2010 11:02:48 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Bilel Mansouri [bilelmansouri80 ~~ yahoo.fr] --0-760998138-1289127768=:97715 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable HI > I'm doing a (what I thought was simple) test job of=A0tow=A0water molecul= es whith supermolecule methode=A0using B3LYP > and the 6-311G basis set. I have the error message=20 =A0=A0=A0=A0=A0=A0=A0=A0 Item=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Val= ue=A0=A0=A0=A0 Threshold=A0 Converged? =A0Maximum Force=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.000882=A0=A0=A0=A0 0.00= 0450=A0=A0=A0=A0 NO=20 =A0RMS=A0=A0=A0=A0 Force=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.000269=A0=A0=A0= =A0 0.000300=A0=A0=A0=A0 YES =A0Maximum Displacement=A0=A0=A0=A0 0.056470=A0=A0=A0=A0 0.001800=A0=A0=A0= =A0 NO=20 =A0RMS=A0=A0=A0=A0 Displacement=A0=A0=A0=A0 0.014132=A0=A0=A0=A0 0.001200= =A0=A0=A0=A0 NO=20 =A0Predicted change in Energy=3D-1.659919D-03 =A0Optimization stopped. =A0=A0=A0 -- Number of steps exceeded,=A0 NStep=3D 100 =A0=A0=A0 -- Flag reset to prevent archiving. =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 ---------------------------- =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 ! Non-Optimized Parameters ! =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 ! (Angstroms and Degrees)=A0 ! =A0--------------------------=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -------------------------- =A0! Name=A0 Definition=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Value=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Derivative Info.=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 ! =A0------------------------------------------------------------------------= -------- =A0! R1=A0=A0=A0 R(1,3)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 3.9996=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0023=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R2=A0=A0=A0 R(1,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 1.003=A0=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ! =A0! R3=A0=A0=A0 R(1,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 1.003=A0=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ! =A0! R4=A0=A0=A0 R(1,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 2.9817=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0009=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R5=A0=A0=A0 R(1,9)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 3.0732=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.001=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R6=A0=A0=A0 R(2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 3.9997=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0029=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R7=A0=A0=A0 R(2,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0.9737=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0004=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R8=A0=A0=A0 R(2,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0.9697=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0007=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R9=A0=A0=A0 R(3,9)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0.9722=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0013=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 ! =A0! R10=A0=A0 R(3,10)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.96= 64=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0001=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 ! =A0! R11=A0=A0 R(3,11)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.74= 28=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0=A0 0.0002=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 ! =A0! R12=A0=A0 R(4,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4.= 4728=A0=A0=A0=A0=A0=A0=A0=A0 -DE/DX =3D=A0=A0 -0.0008=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 ! =A0! 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0=A0=A0=A0=A0=A0=A0 -0.629035=A0=A0=A0 3.175540=A0=A0=A0 0.000000 =A0=A0=A0 9=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0 -0.138519=A0=A0 -1.901999=A0=A0=A0 0.000000 =A0=A0 10=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0=A0=A0=A0=A0=A0=A0=A0 0.824466=A0=A0 -3.180313=A0=A0=A0 0.000000 =A0=A0 11=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0=A0=A0=A0=A0=A0=A0=A0 1.945446=A0=A0 -0.919177=A0=A0=A0 0.000000 =A0=A0 12=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0=A0=A0=A0=A0=A0=A0=A0 3.398064=A0=A0 -0.242189=A0=A0=A0 0.000000 =A0--------------------------------------------------------------------- =A0Rotational constants (GHZ):=A0=A0=A0=A0=A0 3.6566956=A0=A0=A0=A0=A0 1.71= 61673=A0=A0=A0=A0=A0 1.1744164 =A0********************************************************************** =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Population analysis using the SCF density= . =A0********************************************************************** =A0Electronic spatial extent (au):=A0 =3D=A0=A0 919.2008 =A0Charge=3D=A0=A0=A0=A0 0.0000 electrons =A0Dipole moment (field-independent basis, Debye): =A0=A0=A0 X=3D=A0=A0=A0=A0 1.8028=A0=A0=A0 Y=3D=A0=A0=A0 -0.6387=A0=A0=A0 Z= =3D=A0=A0=A0=A0 0.0000=A0 Tot=3D=A0=A0=A0=A0 1.9126 =A0Quadrupole moment (field-independent basis, Debye-Ang): =A0=A0 XX=3D=A0=A0 -30.6350=A0=A0 YY=3D=A0=A0=A0 -7.6894=A0=A0 ZZ=3D=A0=A0 = -26.4884 =A0=A0 XY=3D=A0=A0=A0 -5.0915=A0=A0 XZ=3D=A0=A0=A0=A0 0.0000=A0=A0 YZ=3D=A0= =A0=A0=A0 0.0000 =A0Traceless Quadrupole moment (field-independent basis, Debye-Ang): =A0=A0 XX=3D=A0=A0=A0 -9.0307=A0=A0 YY=3D=A0=A0=A0 13.9149=A0=A0 ZZ=3D=A0= =A0=A0 -4.8841 =A0=A0 XY=3D=A0=A0=A0 -5.0915=A0=A0 XZ=3D=A0=A0=A0=A0 0.0000=A0=A0 YZ=3D=A0= =A0=A0=A0 0.0000 =A0Octapole moment (field-independent basis, Debye-Ang**2): =A0 XXX=3D=A0=A0=A0 53.7799=A0 YYY=3D=A0=A0=A0 -7.6173=A0 ZZZ=3D=A0=A0=A0= =A0 0.0000=A0 XYY=3D=A0=A0=A0=A0 5.7536 =A0 XXY=3D=A0=A0=A0 -2.5321=A0 XXZ=3D=A0=A0=A0=A0 0.0000=A0 XZZ=3D=A0=A0=A0= -7.1177=A0 YZZ=3D=A0=A0=A0=A0 1.2264 =A0 YYZ=3D=A0=A0=A0=A0 0.0000=A0 XYZ=3D=A0=A0=A0=A0 0.0000 =A0Hexadecapole moment (field-independent basis, Debye-Ang**3): =A0XXXX=3D=A0 -509.3830 YYYY=3D=A0 -156.7525 ZZZZ=3D=A0=A0 -23.2511 XXXY=3D= =A0=A0=A0 30.6051 =A0XXXZ=3D=A0=A0=A0=A0 0.0000 YYYX=3D=A0=A0=A0 48.4794 YYYZ=3D=A0=A0=A0=A0 = 0.0000 ZZZX=3D=A0=A0=A0=A0 0.0000 =A0ZZZY=3D=A0=A0=A0=A0 0.0000 XXYY=3D=A0 -160.2397 XXZZ=3D=A0=A0 -90.8949 Y= YZZ=3D=A0=A0 -82.4570 =A0XXYZ=3D=A0=A0=A0=A0 0.0000 YYXZ=3D=A0=A0=A0=A0 0.0000 ZZXY=3D=A0=A0=A0 2= 6.3538 =A0Atom=A0=A0 7 needs variable=A0=A0 8=3D=A0=A0 0.9744477035 but is=A0=A0= =A0 0.9720898606 =A0Input z-matrix variables are not compatible with final structure. =A0FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 MAUDE BY TENNYSON =A0Error termination request processed by link 9999. =A0Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 04 19:09:35 = 2010. =A0Job cpu time:=A0 0 days=A0 1 hours 13 minutes 15.0 seconds. =A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0 20 Int=3D=A0=A0=A0=A0=A0 0 = D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0 11 Scr=3D=A0=A0=A0=A0=A0 1 =A0Any insight would be very helpful. =A0Thanks! =0A=0A=0A --0-760998138-1289127768=:97715 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable


HI
> I'm doing a (what I though= t was simple) test job of tow water molecules whith supermolecule= methode using B3LYP
> and the 6-311G basis set.
I have the e= rror message=20
         Item   = ;            Value&n= bsp;    Threshold  Converged?
 Maximum Force&nb= sp;           0.000882&nb= sp;    0.000450     NO
 RMS&nbs= p;    Force        &= nbsp;   0.000269     0.000300  &nbs= p;  YES
 Maximum Displacement     0.056470=      0.001800     NO
 RMS&= nbsp;    Displacement     0.014132 =     0.001200     NO
 Predicted = change in Energy=3D-1.659919D-03
 Optimization stopped.
 &n= bsp;  -- Number of steps exceeded,  NStep=3D 100
    -- Flag reset to prevent archiving.
 &nb= sp;            =              --= --------------------------
       &nb= sp;            =        ! Non-Optimized Parameters !
 =             &nb= sp;            = ! (Angstroms and Degrees)  !
 -------------------------- = ;            &n= bsp;            = ;  --------------------------
 ! Name  Definition          &nbs= p;   Value          = Derivative Info.          = ;      !
 --------------------------------= ------------------------------------------------
 ! R1  &= nbsp; R(1,3)          &nb= sp;       3.9996     = ;    -DE/DX =3D   -0.0023    &= nbsp;         !
 ! R2 =    R(1,5)         &n= bsp;        1.003    = ;      -DE/DX =3D    0.0            = ;     !
 ! R3    R(1,6) &nb= sp;            =     1.003        &nb= sp; -DE/DX =3D    0.0      &nb= sp;          !
 ! R4&n= bsp;   R(1,7)        &nbs= p;         2.9817   =       -DE/DX =3D   -0.0009  &n= bsp;           !
 = ;! R5    R(1,9)       &nb= sp;          3.0732  = ;       -DE/DX =3D   -0.001           &n= bsp;   !
 ! R6    R(2,4)   =             &nb= sp;  3.9997         -DE/DX =3D=    -0.0029         &= nbsp;    !
 ! R7    R(2,7)  = ;            &n= bsp;   0.9737         -DE= /DX =3D    0.0004       &= nbsp;      !
 ! R8    R(2,8= )            &n= bsp;     0.9697      &nbs= p;  -DE/DX =3D    0.0007           &n= bsp;  !
 ! R9    R(3,9)    =             &nb= sp; 0.9722         -DE/DX =3D =   -0.0013          &= nbsp;   !
 ! R10   R(3,10)   &nb= sp;            = 0.9664         -DE/DX =3D &nb= sp; -0.0001          &nbs= p;   !
 ! R11   R(3,11)    =              1.= 7428         -DE/DX =3D  =   0.0002           &n= bsp;  !
 ! R12   R(4,8)     = ;             4= .4728         -DE/DX =3D  = ; -0.0008           =    !
 ! R13   R(4,11)    &n= bsp;            0.98= 1          -DE/DX =3D &nb= sp;  0.0003          = ;    !
 ! R14   R(4,12)   &= nbsp;           &nbs= p; 0.9659         -DE/DX =3D &= nbsp;  0.0            = ;     !
 ! A1    A(3,1,5) &= nbsp;           &nbs= p; 99.0096         -DE/DX =3D =    0.0          = ;       !
 ! A2    A(3= ,1,6)           &nbs= p;   99.0096         -DE/= DX =3D    0.0        = ;         !
 ! A3 &nbs= p;  A(3,1,7)         &nbs= p;     68.5648       = ;  -DE/DX =3D    0.0            = ;     !
 ! A4    A(5,1,6) &= nbsp;            104= .9845         -DE/DX =3D  = ; -0.0007           =    !
 ! A5    A(5,1,7)   &n= bsp;           60.6293&nb= sp;        -DE/DX =3D   -0.000= 3            &n= bsp; !
 ! A6    A(5,1,9)    &nbs= p;         101.859   = ;       -DE/DX =3D    0.0001           &n= bsp;  !
 ! A7    A(6,1,7)   &nbs= p;           60.6293 = ;        -DE/DX =3D   -0.0003&= nbsp;           &nbs= p; !
 ! A8    A(6,1,9)     =          101.859   &= nbsp;      -DE/DX =3D    0.0001&nbs= p;             = !
 ! A9    A(7,1,9)     &nb= sp;         73.3866  &nbs= p;      -DE/DX =3D    0.0            = ;     !
 ! A10   A(4,2,7)  =             &nb= sp; 3.2523         -DE/DX =3D =    0.001         &nb= sp;     !
 ! A11   A(7,2,8) &nbs= p;            110.04= 85         -DE/DX =3D  &n= bsp; 0.0001          &nbs= p;   !
 ! A12   A(1,3,10)   &nbs= p;         126.5996  &nbs= p;      -DE/DX =3D    0.0001 &= nbsp;            !
 ! A13   A(1,3,11)      =         96.7028    &= nbsp;    -DE/DX =3D   -0.0001   &nb= sp;          !
 ! A14&= nbsp;  A(9,3,10)         =     111.1913        = -DE/DX =3D   -0.0001       &n= bsp;      !
 ! A15   A(9,3,11)&n= bsp;            112.= 1111         -DE/DX =3D  =   0.0001          &n= bsp;   !
 ! A16   A(10,3,11)   &= nbsp;        136.6976         -DE/DX =3D &= nbsp;  0.0          =        !
 ! A17   A(2,4,11)=             &nb= sp; 95.2594         -DE/DX =3D = ;  -0.0002          =     !
 ! A18   A(2,4,12)   =           154.9369  =        -DE/DX =3D   -0.0001 &n= bsp;            ! ! A19   A(8,4,11)       = ;      106.7444      = ;   -DE/DX =3D   -0.0002           &= nbsp;  !
 ! A20   A(8,4,12)    &= nbsp;        143.4519   &= nbsp;     -DE/DX =3D   -0.0001  &nb= sp;           !
 = ! A21   A(11,4,12)        = ;    109.8037        = ; -DE/DX =3D    0.0003      &n= bsp;       !
 ! A22   L(1,7= ,2,4,-1)         285.8641 &nbs= p;       -DE/DX =3D   -0.0011 =              !<= BR> ! A23   L(3,11,4,2,-1)        168.2659 &nb= sp;       -DE/DX =3D   -0.0003 = ;             !=
 ! A24   L(1,7,2,4,-2)     &nbs= p;   180.0         &= nbsp;  -DE/DX =3D    0.0     &= nbsp;           !
&nbs= p;! A25   L(3,11,4,2,-2)       = ; 180.0            -= DE/DX =3D    0.0       &n= bsp;         !
 ! D1 &= nbsp;  D(3,1,2,4)         = ;     0.0            -DE/= DX =3D    0.0        = ;         !
 ! D2 &nbs= p;  D(3,1,2,8)         &n= bsp;  180.0          = ;  -DE/DX =3D    0.0      = ;           !
 ! = D3    D(5,1,2,4)       &n= bsp;    102.9058       &n= bsp; -DE/DX =3D    0.0001      = ;        !
 ! D4  &nbs= p; D(5,1,2,8)          &n= bsp; -77.0942         -DE/DX =3D    0.0001       &nbs= p;      !
 ! D5    D(6,1,2,= 4)           -102.9058&nb= sp;        -DE/DX =3D   -0.000= 1            &n= bsp; !
 ! D6    D(6,1,2,8)    &n= bsp;        77.0942   &nb= sp;     -DE/DX =3D   -0.0001   = ;           !
 ! = D7    D(9,1,2,4)       &n= bsp;      0.0      &= nbsp;     -DE/DX =3D    0.0            = ;     !
 ! D8    D(9,1,2,8) = ;           180.0 &n= bsp;          -DE/DX =3D =    0.0          = ;       !
 ! D9    D(5= ,1,3,10)           126.56= 51         -DE/DX =3D  &n= bsp; 0.0004          &nbs= p;   !
 ! D10   D(5,1,3,11)   &n= bsp;       -53.4349    &n= bsp;    -DE/DX =3D    0.0004   = ;           !
 ! D11   D(6,1,3,10)        = ;  -126.5651         -DE/DX = =3D   -0.0004        &nbs= p;     !
 ! D12   D(6,1,3,11) &n= bsp;          53.4349 &nb= sp;       -DE/DX =3D   -0.0004 = ;             !=
 ! D13   D(7,1,3,10)      =      180.0       &nb= sp;    -DE/DX =3D    0.0   &nb= sp;            = !
 ! D14   D(7,1,3,11)     &nbs= p;       0.0            -DE/= DX =3D    0.0        = ;         !
 ! D15 &nb= sp; D(7,2,4,11)          = 180.0            -D= E/DX =3D    0.0       &nb= sp;         !
 ! D16 &= nbsp; D(7,2,4,12)         &nbs= p;   0.0         &nb= sp;  -DE/DX =3D    0.0     &nb= sp;           !
 = ! D17   D(1,3,4,2)        = ;      0.0            -DE/= DX =3D    0.0        = ;         !
 ! D18 &nb= sp; D(1,3,4,8)          &= nbsp;   0.0         =    -DE/DX =3D    0.0     =             !
&nb= sp;! D19   D(1,3,4,12)       &= nbsp;   180.0        &nbs= p;   -DE/DX =3D    0.0    &nbs= p;            !
&= nbsp;! D20   D(9,3,4,2)       =        0.0            -DE/= DX =3D    0.0        = ;         !
 ! D21 &nb= sp; D(9,3,4,8)          &= nbsp;   0.0         =    -DE/DX =3D    0.0     =             !
&nb= sp;! D22   D(9,3,4,12)       &= nbsp;   180.0        &nbs= p;   -DE/DX =3D    0.0    &nbs= p;            !
&= nbsp;! D23   D(10,3,4,2)       = ;    180.0            -D= E/DX =3D    0.0       &nb= sp;         !
 ! D24 &= nbsp; D(10,3,4,8)         &nbs= p; 180.0            = -DE/DX =3D    0.0       &= nbsp;         !
 ! D25 = ;  D(10,3,4,12)         &= nbsp;  0.0          =   -DE/DX =3D    0.0      =            !
 ---------------------------------------------------------------= -----------------
 GradGradGradGradGradGradGradGradGradGradGradGrad= GradGradGradGradGradGrad
           &nbs= p;            &= nbsp; Input orientation:        &nb= sp;            =     
 ----------------------------------------= -----------------------------
 Center     Atomi= c     Atomic       &= nbsp;      Coordinates (Angstroms)
 Number=      Number      Type &nb= sp;            X&nbs= p;          Y   = ;        Z
 ---------------------------------------------------------------= ------
    1       &nb= sp;  8          &nbs= p;  0        0.184505  &n= bsp; 0.000000    0.154984
    2  = ;        8     =         0     &= nbsp;  0.033034    0.000000    2.881640<= BR>    3        &nbs= p; 8            = ; 0        4.161469    0.= 000000    0.583652
    4   =        8             = 0        4.011921    0.00= 0000    3.292071
    5   &n= bsp;      1      &nb= sp;      0       -0.= 032703   -0.765799    0.712955
  &nbs= p; 6          1  &nb= sp;          0  &nbs= p;    -0.032703    0.765799   = 0.712955
    7       =    1          &= nbsp;  0        0.995253  = ;  0.000000    3.035531
    8          1   = ;          0   =     -0.438867    0.000000    3= .727326
    9       &n= bsp;  1          &nb= sp;  0        3.261177  &= nbsp; 0.000000    0.215677
   10  &nb= sp;       1     &nbs= p;       0      = ;  4.826475    0.000000   -0.117892
 =   11          1 &nbs= p;           0  = ;      4.189967    0.000000    2.324276
   12   &n= bsp;      1      &nb= sp;      0      &nbs= p; 4.842678    0.000000    3.787965
 = ---------------------------------------------------------------------
&n= bsp;            = ;       Distance matrix (angstroms):
 = ;            &n= bsp;      1      &nb= sp;   2          3&n= bsp;         4   &nb= sp;      5
     1  O&n= bsp;   0.000000
     2  O    2.730860   0.000000
   &nb= sp; 3  O    4.000000   4.724906   0= .000000
     4  O    4.948780&nb= sp;  4.000000   2.712545   0.000000
  = ;   5  H    0.972090   2.300862&nbs= p;  4.265472   4.857702   0.000000
  =    6  H    0.972090   2.300862 = ;  4.265472   4.857702   1.531598
  &= nbsp;  7  H    2.992467   0.974448 =   4.004577   3.027557   2.652829
  &n= bsp;  8  H    3.626323   0.968439 &= nbsp; 5.571875   4.472020   3.136535
  &nb= sp;  9  H    3.077270   4.186678   0.972590   3.166673   3.418096    10  H    4.649983   5.654= 580   0.966641   3.505901   4.988824
 = ;   11  H    4.555168   4.194133&nb= sp;  1.740858   0.984036   4.584076
  = ;  12  H    5.907378   4.894293 &nb= sp; 3.275922   0.967506   5.814764
   = ;            &n= bsp;    6        &nb= sp; 7          8  &n= bsp;       9     &nb= sp;   10
     6  H    = 0.000000
     7  H    2.652829   0.000000
     8  H &= nbsp;  3.136535   1.592257   0.000000
 &nb= sp;   9  H    3.418096   3.617456&n= bsp;  5.101177   0.000000
    10  H&n= bsp;   4.988824   4.962090   6.519933 &n= bsp; 1.600445   0.000000
    11  H &n= bsp;  4.584076   3.272932   4.836802   2= .304093   2.523753
    12  H  &n= bsp; 5.814764   3.920311   5.281894   3.90671= 1   3.905890
        &= nbsp;          11  &= nbsp;      12
    11  H&nbs= p;   0.000000
    12  H    1.602627   0.000000
 Stoichiometry&n= bsp;   H8O4
 Framework group  CS[SG(H6O4),X(H2)]
=  Deg. of freedom    20
 Full point group &= nbsp;           &nbs= p;   CS
 Largest Abelian subgroup    =      CS      NOp   2=
 Largest concise Abelian subgroup CS     = NOp   2
         = ;            &n= bsp;   Standard orientation:      &= nbsp;           &nbs= p;     
 ----------------------------------------------------------------= -----
 Center     Atomic    = ; Atomic           &= nbsp;  Coordinates (Angstroms)
 Number    = Number      Type     &nb= sp;        X    &nbs= p;      Y       = ;    Z
 --------------------------------------------= -------------------------
    1    &n= bsp;     8       &nb= sp;     0       -2.501070=     0.069787    0.000000
   = ; 2          8             = 0       -0.827351    2.227623&= nbsp;   0.000000
    3    &= nbsp;     8       &n= bsp;     0        0.= 782472   -2.214584    0.000000
  &nbs= p; 4          8  &nb= sp;          0  &nbs= p;     2.445684   -0.071777   = 0.000000
    5       =    1          &= nbsp;  0       -2.299150  &nbs= p; 0.633470    0.765799
    6          1   = ;          0   =     -2.299150    0.633470   -0.7657= 99
    7        &= nbsp; 1           &n= bsp; 0        0.000000   = 1.712804    0.000000
    8  &nb= sp;       1     &nbs= p;       0      = ; -0.629035    3.175540    0.000000
 =    9          1 = ;            0 =       -0.138519   -1.901999    0.000000
   10   &= nbsp;      1      &n= bsp;      0      &nb= sp; 0.824466   -3.180313    0.000000
 &nbs= p; 11          1  &n= bsp;          0  &nb= sp;     1.945446   -0.919177   = ; 0.000000
   12       &nbs= p;  1           = ;  0        3.398064   -0= .242189    0.000000
 -------------------------------= --------------------------------------
 Rotational constants (GHZ):=       3.6566956      1.7161673    &= nbsp; 1.1744164
 ****************************************************************= ******
            Pop= ulation analysis using the SCF density.
 ****************************************************************= ******
 Electronic spatial extent (au):  <R**2>=3D  = ; 919.2008
 Charge=3D     0.0000 electrons
&= nbsp;Dipole moment (field-independent basis, Debye):
    = X=3D     1.8028    Y=3D   = ; -0.6387    Z=3D     0.0000  Tot= =3D     1.9126
 Quadrupole moment (field-indepe= ndent basis, Debye-Ang):
   XX=3D   -30.6350 &n= bsp; YY=3D    -7.6894   ZZ=3D   -26.4884=
   XY=3D    -5.0915   XZ=3D &nb= sp;   0.0000   YZ=3D     0.0000
=  Traceless Quadrupole moment (field-independent basis, Debye-Ang):
=    XX=3D    -9.0307   YY=3D  &= nbsp; 13.9149   ZZ=3D    -4.8841
   X= Y=3D    -5.0915   XZ=3D     0.0000   YZ=3D=      0.0000
 Octapole moment (field-independent= basis, Debye-Ang**2):
  XXX=3D    53.7799  YYY= =3D    -7.6173  ZZZ=3D     0.0000&n= bsp; XYY=3D     5.7536
  XXY=3D  &nbs= p; -2.5321  XXZ=3D     0.0000  XZZ=3D &n= bsp;  -7.1177  YZZ=3D     1.2264
  YY= Z=3D     0.0000  XYZ=3D     0.= 0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):<= BR> XXXX=3D  -509.3830 YYYY=3D  -156.7525 ZZZZ=3D  = ; -23.2511 XXXY=3D    30.6051
 XXXZ=3D  &n= bsp;  0.0000 YYYX=3D    48.4794 YYYZ=3D  &nbs= p;  0.0000 ZZZX=3D     0.0000
 ZZZY=3D&nbs= p;    0.0000 XXYY=3D  -160.2397 XXZZ=3D   -90.8949 YYZZ=3D   -= 82.4570
 XXYZ=3D     0.0000 YYXZ=3D  =    0.0000 ZZXY=3D    26.3538
 Atom &n= bsp; 7 needs variable   8=3D   0.9744477035 but is = ;   0.9720898606
 Input z-matrix variables are not compat= ible with final structure.

 FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL...
&nb= sp;          MAUDE BY TENNYSON=
 Error termination request processed by link 9999.
 Error = termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 04 19:09:35 2010.
=  Job cpu time:  0 days  1 hours 13 minutes 15.0 seconds.
=  File lengths (MBytes):  RWF=3D     20 Int=3D=       0 D2E=3D      0 Chk= =3D     11 Scr=3D      1
 Any insight would be very helpful.

 Thanks!

=
=0A=0A=0A=0A=0A --0-760998138-1289127768=:97715-- From owner-chemistry@ccl.net Sun Nov 7 14:08:00 2010 From: "Venable, Richard (NIH/NHLBI) E venabler[]nhlbi.nih.gov" To: CCL Subject: CCL: Release of R.E.D. Server 2.0 Message-Id: <-43094-101107131252-25419-J+nfq/vOWC9qpbSXXB8DZA_+_server.ccl.net> X-Original-From: "Venable, Richard (NIH/NHLBI) [E]" Content-Language: en Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Sun, 7 Nov 2010 13:11:52 -0500 MIME-Version: 1.0 Sent to CCL by: "Venable, Richard (NIH/NHLBI) [E]" [venabler-#-nhlbi.nih.gov] I'm afraid I still have an issue with the use of the misleading phrase "force field library" to describe the charge templates produced by the R.E.D. server, at least in the context of CHARMM. A force field is generally regarded as the complete description of all the parameters for all of the terms in the potential, and not just charges and connectivity. Depending on the novelty of the topology, esp. the case where there is no close correspondence to existing LJ types, a considerable additional effort would be required. I am not aware of any "script or program" which can reliably convert a .mol2 file to a complete CHARMM description, a residue together with all of the other parameters needed to perform energy evaluations in conjunction with the distributed biomolecule force fields. In the case of novel functional groups this will fail; further, a non-trivial amount of high-theory QM calculations would be needed in order to derive the missing force field parameters, esp. for rotatable torsions. I don't have an issue with what the server does, just the accuracy of the phrases used to describe what is produced, and the trivializing of the amount of effort that would be required to produce usable CHARMM topology and parameter files, i.e. a force field. -- Rick Venable 5635 FL/T906 Membrane Biophysics Section NIH/NHLBI Lab. of Computational Biology Bethesda, MD 20892-9314 U.S.A. (301) 496-1905 venabler AT nhlbi*nih*gov On 11/6/10 3:50 AM, "Barry Hardy barry.hardy*o*vtxmail.ch" wrote: Sent to CCL by: FyD [fyd:+:q4md-forcefieldtools.org] Dear Rick, The main idea with the R.E.D. program is to generate a force field (FF) library format (.mol2 file format) with RESP or ESP charge values for new molecules and for potentially any type of molecular fragments (organic, bio-organic & bio-inorganic). Entire Force Field Topology DataBase (FFTopDB) can now be directly generated. These FF libraries are FF atom type independent allowing any user to add the atom types corresponding to the force field of her/his choice. We believe this force field library is convenient because it can be directly displayed in many graphical programs. This FF library can also be converted into a more specific FF library format such as the prep/off/rtf/others? file formats (using a script based approach or a specific program; R.E.DD.B. can handle such scripts/program even for CHARMM). I think this main idea is also summarized (may be in another way) in the back cover of the 12/2010 issue of PCCP: "Methods and computational tools useful for charge derivation and force field topology database building are presented. They give researchers the means to derive rigorously QM MEP-based charges embedded in force field libraries that are ready to be used in force field development, charge validation and/or MD simulations." All is said here. More generally, we selected the references 17-20 in our article taking works from well established groups among others. You can find different references in the literature where ESP charges are used in "CHARMM" (after validation/adjustment or even directly used by users). That being said, I understand some CHARMM developers do not like this idea. Please, Rick, download the R.E.D.-III.4 Tools (it is distributed under the GNU General Public License), use it and tell us what you think should be improved. regards, Francois Quoting "Venable, Richard (NIH/NHLBI) E venabler(a)nhlbi.nih.gov" : > Sent to CCL by: "Venable, Richard (NIH/NHLBI) [E]" [venabler__nhlbi.nih.gov] > > I've read through the paper and the two specific CHARMM citations, > and have to admit my first response over-assumed a reliance on RESP > charges. However, I am still concerned about the claim to be to > produce complete force field libraries for CHARMM, which I initially > interpreted as ready-to-use residues in the proper topology file > format, which wasn't the case. I believe a claim of being able to > produce entire CHARMM compatible force field libraries should be > demonstrated much more completely. > > This quote from the cited paper itself raises question about the > level of CHARMM and OPLS compatibility: > > "Indeed, RESP and ESP charge values derived using R.E.D. are fully > compatible with Amber and GLYCAM force fields, (40-47) and can be > used in CHARMM and OPLS force field based simulations as well. > (17-20)" > > References 19 and 20 are not really demonstrations of the exact use > of R.E.D., but use CHELPG for the initial charges, which are further > adjusted for CHARMM compatibility. > > Reading further, it seems the burden of choosing the correct LJ > types, and thereby the mapping to angle and dihedral terms, is left > completely up to the end user, which I see as a major weakness. > Thus, the type independence may pose a problem, in that novel > bonding geometries can be created for which there are no angle and > dihedral parameters during the user mediated atom typing process. > On 11/4/10 10:09 PM, "Barry Hardy barry.hardy*o*vtxmail.ch" > wrote: > > Sent to CCL by: FyD [fyd : q4md-forcefieldtools.org] > > Dear Rick Venable, > > R.E.D. means RESP and ESP charge Derivation. > > The R.E.D. Tools and R.E.D. Server do not only deal with _RESP_ > charges but with _ESP_ charges using various algorithms used in MEP > computation. And ESP charges are used in FFs different from AMBER FFs... > Then, charge derivation is the first step - charge validation is done > in a second step. > See http://www.ncbi.nlm.nih.gov/pubmed/20574571 & references cited herein. > > This is why we wrote > "R.E.D. Server is a web service designed to automatically derive RESP > and ESP charges, and to build force field libraries for new > molecules/molecular fragments. R.E.D. Server provides to computational > biologists involved in AMBER, CHARMM, GLYCAM & OPLS force field based > biological studies the software and hardware required for charge > derivation and force field library building." > > regards, Francois >> Sent to CCL by: "Venable, Richard (NIH/NHLBI) [E]" >> [venabler!=!nhlbi.nih.gov] >> >> Given that RESP/ESP methods are **not** used for the development of >> CHARMM force fields (a fragment approach similar to OPLS is used), >> the compatibility of molecules with RESP-based charges with the rest >> of the CHARMM force fields is somewhat questionable. The use of >> other approaches, notably the CHARMM General force field (CGenFF), >> is recommended instead of ad hoc web servers for extending the >> CHARMM force field to new molecules. >> >> I did not see anything on the q4md site which discussed this, or >> that gave any hints about validation of the molecular descriptions >> produced in the context of CHARMM and its distributed force fields.