From owner-chemistry@ccl.net Thu Jul 26 04:50:00 2007 From: "Ulrike Salzner salzner||fen.bilkent.edu.tr" To: CCL Subject: CCL:G: G03 memory setting Message-Id: <-34802-070726044549-4472-Go2tmmv4z0ex0XKpXuupvA:+:server.ccl.net> X-Original-From: Ulrike Salzner Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Thu, 26 Jul 2007 11:45:16 +0300 MIME-Version: 1.0 Sent to CCL by: Ulrike Salzner [salzner[]fen.bilkent.edu.tr] Hello, when a job runs on a number or CPUs via shared memory, how much memory do I have to specify in the Gaussian input file? For example the instructions from the computer center recommend to use 3GB per CPU. Do I have to specify "%mem=3GB" or "%mem=3GB multiplied be the number of CPUs"? Thanks, Ulrike From owner-chemistry@ccl.net Thu Jul 26 11:06:00 2007 From: "Barry Hardy barry.hardy._+_.vtxmail.ch" To: CCL Subject: CCL: eCheminfo Drug Discovery Workshop, Oxford, September 10-14 Message-Id: <-34803-070726102430-3303-Rxiz1FCJZOEgmbCqW6mPKQ_+_server.ccl.net> X-Original-From: Barry Hardy Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 26 Jul 2007 15:23:36 +0200 MIME-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy ~~ vtxmail.ch] We are holding an eCheminfo Drug Discovery Workshop week at Oxford University, UK the week of 10-14 September 2007. The approach will be hands-on using leading drug discovery software packages, accompanied by practitioner-led lectures and discussions of the methods worked on by the group. Topics to be covered: Virtual Screening & Docking; Pharmacophore Derivation, Elucidation and Searching, Applications of Filtering and Similarity in Virtual Screening, Focused Library Design, Analysing Chemical Databases using Advanced Structure Searching and Structure Based Predictions, Protein Modelling, Pediction of Pharmacological Properties and QSAR Analysis, Latest advances in ADME & Predictive Toxicology; Pharmacokinetics & Pharmacodynamics and Physiological-based Simulation. More information: Program (as pdf): http://www.douglasconnect.com/files/eChemProgramOxford07-Sept-v1web.PDF Program & Schedule with Abstracts & Bios: http://www.echeminfo.com/COMTY_training/ If interested, please make your reservation soon as the size of the group is limited and we have a limited number of places remaining. best regards Barry Hardy eCheminfo Community of Practice Manager Barry Hardy, PhD Douglas Connect Zeiningen, CH-4314 Switzerland Tel: +41 61 851 0170 Blog: http://barryhardy.blogs.com/cheminfostream/ From owner-chemistry@ccl.net Thu Jul 26 11:44:00 2007 From: "Shobe, David David.Shobe!A!sud-chemie.com" To: CCL Subject: CCL: Arranging electric charges to manage Dipole moment ..???? Message-Id: <-34804-070726114052-28738-nenANT4kAtlyXymNyhTSuA^^^server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C7CF9B.3336B1CE" Date: Thu, 26 Jul 2007 17:39:47 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe _ sud-chemie.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C7CF9B.3336B1CE Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Reaz, =20 I might point out that the calculation=20 =20 dipole =3D .SIGMA. qi xi=20 =20 is not very difficult when the charges are on a small rectangular grid, because you're only calculating with small integers. In your example, =20 2 +-+- 1 ++-- 0 +--+ 0123 =20 We can calculate the x component as 3*0 + (-1)*1 + (-1)*2 + (-1)*3 =3D -6 because the net charge in columns 0, 1, 2, and 3 are 3, -1, -1, and -1 respectively. We can calculate the y component similarly as 0*0 + 0*1 + 0*2 since each row has net charge 0. In general you'd have to worry about units, which would depend on the spacing of the grid, but if your only goal is recognizing arrangements with zero dipole moment, the units don't matter. =20 Incidentally, if you had the arrangement: =20 + - - 0 + + - -3 -2 -1 0 +1 +2 +3 =20 You get zero dipole moment despite having two ++ on one side of the midpoint and only one + on the other side. It's analogous to arranging weights on a lever. =20 --David Shobe =20 ________________________________ > From: owner-chemistry-,-ccl.net [mailto:owner-chemistry-,-ccl.net]=20 Sent: Monday, July 23, 2007 12:36 PM To: Shobe, David Subject: CCL: Arranging electric charges to manage Dipole moment ..???? =20 Thanks for the reply. Isn't it possible to say the system has net dipole or not just seeing the arrangement of charges.? Without calculating this components??? As Kumar replied me. =20 Thanks REAZ "Shobe, David David.Shobe-.-sud-chemie.com" wrote: =09 Sent to CCL by: "Shobe, David" [David.Shobe{}sud-chemie.com] REAZ, =09 You can calculate the x component of the dipole moment as follows: calculate the sum over charges .SIGMA. qi xi where qi is the magnitude of the i'th charge and (xi, yi, zi) is the position of the i'th charge. All those i's are supposed to be subscripts. The y and z components of the dipole moment are calculated analogously.=20 =09 It may appear at first that this formula is dependent on the choice of origin, but it really isn't, as long as the ensemble of charges is neutral overall. Changing the origin will change each xi in the sum, but the changes will cancel out for positive and negative charges. =09 For a continuous charge density, one replaces the sums with integrals. =09 Regards, --David Shobe =09 -----Original Message----- > From: owner-chemistry[#]ccl.net [mailto:owner-chemistry[#]ccl.net]=20 Sent: Friday, July 20, 2007 9:23 PM To: Shobe, David Subject: CCL: Arranging electric charges to manage Dipole moment ..???? =09 =09 Sent to CCL by: "Reaz Uddin" [riaasuddin : yahoo.com] Hi,=20 Can anybody explain me the arrangement of charges with respect to the dipole moment. I mean, How can I arrange a small number(lets say 8 or 12) of charges where I could find at certain arrangement no dipole moment (like they cancel out each other) or at certain arrangement they show the dipole moment. Take an example of 12 charges in which 4 are + and 4 are -. I would say I arranged them in the following manner: +-+- ++-- +--+ Does the above arrangement show dipole moment,? if yes then please arrange it in a way so that they dont show any dipole moment. Hope I'd get an explanatory answer in this regard. Thanks in advance. I appreciate you guys. =09 REAZhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/ch emistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message.=20 Thank you. =09 =09 =20=20 This e-mail message may contain confidential and / or privileged informatio= n. If you are not an addressee or otherwise authorized to receive this mess= age, you should not use, copy, disclose or take any action based on this e-= mail or any information contained in the message. If you have received this= material in error, please advise the sender immediately by reply e-mail an= d delete this message.=20 Thank you. ------_=_NextPart_001_01C7CF9B.3336B1CE Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Reaz,

 

I might point out that the calculation

 

dipole =3D .SIGMA. qi xi

 

is not very difficult when the charges are on a small rectangular g= rid, because you’re only calculating with small integers.  In your example,

 

2 +-+-
1 ++--
0 +--+
   0123

 

We can calculate the x component as 3*0 + (-1)*1 + (-1)*2 + (-1)*3 = =3D -6 because the net charge in columns 0, 1, 2, and 3 are 3, -1, -1, and -1 respectively.  We can calculate the y component similarly as 0*0 + 0*1= + 0*2 since each row has net charge 0.  In general you’d have to w= orry about units, which would depend on the spacing of the grid, but if your only goal is recognizing arrangements with zero dipole moment, the units donR= 17;t matter.

 

Incidentally, if you had the arrangement:<= /p>

 

+   -   -   0   + &nbs= p; +    -

-3 -2 -1  0 +1 +2 +3

 

You get  zero dipole moment despite having two ++ on one side = of the midpoint and only one + on the other side.  It’s analogous t= o arranging weights on a lever.

 

--David Shobe

 

From: owner-chemistry-,-ccl.net [mailto:owner-chemistry-,-ccl.net]
Sent: Monday, July 23, 2007 = 12:36 PM
To: Shobe, David
Subject: CCL: Arranging elec= tric charges to manage Dipole moment ..????

 

Thanks for the reply.

Isn't it possible to say the syste= m has net dipole or not just seeing the arrangement of charges.? Without calculat= ing this components??? As Kumar replied me.

 

Thanks

REAZ

"Shobe, David David.Shobe-.-sud-chemie.com" <owner-chemistry{=3D}ccl.net> wrote:


Sent to CCL by: "Shobe, David" [David.Shobe{}sud-chemie.com]
REAZ,

You can calculate the x component of the dipole moment as follows:
calculate the sum over charges .SIGMA. qi xi where qi is the magnitude
of the i'th charge and (xi, yi, zi) is the position of the i'th charge.
All those i's are supposed to be subscripts. The y and z components of
the dipole moment are calculated analogously.

It may appear at first that this formula is dependent on the choice of
origin, but it really isn't, as long as the ensemble of charges is
neutral overall. Changing the origin will change each xi in the sum,
but the changes will cancel out for positive and negative charges.

For a continuous charge density, one replaces the sums with integrals.

Regards,
--David Shobe

-----Original Message-----
> From: owner-chemistry[#]ccl.net [mailto:owner-chemistry[#]ccl.net]
Sent: Friday, July 20, 2007 9:23 PM
To: Shobe, David
Subject: CCL: Arranging electric charges to manage Dipole moment ..????


Sent to CCL by: "Reaz Uddin" [riaasuddin : yahoo.com]
Hi,
Can anybody explain me the arrangement of charges with respect to the
dipole moment. I mean, How can I arrange a small number(lets say 8 or
12) of charges where I could find at certain arrangement no dipole
moment (like they cancel out each other) or at certain arrangement they
show the dipole moment. Take an example of 12 charges in which 4 are +
and 4 are -.
I would say I arranged them in the following manner:
+-+-
++--
+--+
Does the above arrangement show dipole moment,? if yes then please
arrange it in a way so that they dont show any dipole moment.
Hope I'd get an explanatory answer in this regard.
Thanks in advance. I appreciate you guys.
REAZhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemi= stry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If= you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or a= ny information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message.
Thank you.


<BR<BR<BR<BR
<BR <BR <BR <BR
<BR<BR
<BR
<BR <BR
<BR


 

 

Choose the right car based on your needs. Check out Yahoo! Autos new Car Finder tool.

This e-mail message may contain confidential and / or privileged informatio= n. If you are not an addressee or otherwise authorized to receive this mess= age, you should not use, copy, disclose or take any action based on this e-= mail or any information contained in the message. If you have received this= material in error, please advise the sender immediately by reply e-mail an= d delete this message.
Thank you.
------_=_NextPart_001_01C7CF9B.3336B1CE-- From owner-chemistry@ccl.net Thu Jul 26 12:23:01 2007 From: "maria ioanna konstantakaki maria.Konstantakaki*gmail.com" To: CCL Subject: CCL: model in QUANTA and homooligomers Message-Id: <-34805-070726111418-13881-LnR0S+3HH49EQBSgbQGOUg%%server.ccl.net> X-Original-From: "maria ioanna konstantakaki" Date: Thu, 26 Jul 2007 11:14:15 -0400 Sent to CCL by: "maria ioanna konstantakaki" [maria.Konstantakaki.:.gmail.com] Dear all, I would like to ask if it is possible by use of the quanta software to create an protein homooligomer from a single protein subunit.Is there a symmetry operation function? I would be gratefulif you could helpme with this, regards, Maria From owner-chemistry@ccl.net Thu Jul 26 14:09:00 2007 From: "Ken Butenhof kenb]=[accelrys.com" To: CCL Subject: CCL: model in QUANTA and homooligomers Message-Id: <-34806-070726135642-3994-jnlS4A+kGAABFwyLtFuLwg!A!server.ccl.net> X-Original-From: Ken Butenhof Content-Type: multipart/alternative; boundary="=_alternative 00628ED985257324_=" Date: Thu, 26 Jul 2007 13:56:31 -0400 MIME-Version: 1.0 Sent to CCL by: Ken Butenhof [kenb_+_accelrys.com] This is a multipart message in MIME format. --=_alternative 00628ED985257324_= Content-Type: text/plain; charset="US-ASCII" Hi Maria, Quanta has a Crystal Modeling application that can generate symmetry related images (Modify Symmetry Copies/Add Copy), but finding the correct one would be trial and error. Quanta also has powerful XRAY structure determination functionality (XBUILD module for example) that will do this even better, but you may not have access to these. Another option is using CHARM(M/m) standalone. If you have Quanta you almost certainly have access to CHARMM(M/m). It can be used to generate the missing copy(s) if you have the transformation matrix (which usually is in the pdb file, for example). An example stream file is given below (I assume you already have a basic input script that reads a crd or pdb and prep it -- Quanta can generate these basic charmm inputs so I assume you already have at least a template): ----------------------- * xform.STR * ... * DATE: 25/10/94 18:58:19 CREATED BY USER: bobf * ... * Brookhaven PDB files have transformation matrices that look like * ... * MTRIX1 1 ... * MTRIX2 1 ... * MTRIX3 1 ... * ... * Where the values in angle brackets are the numbers that make up the * transformation matrix. * ... * Before streaming this file set CHARMm variables a through i, and x,y,z properly: * set a 1 set b 0 set c 0 set d 0 set e 1 set f 0 set g 0 set h 0 set i 1 set x 0 set y 0 set z 0 coor copy comp scalar wmain = xcomp scalar wmain mult %a scalar wmain stor 1 scalar wmain = ycomp scalar wmain mult %b scalar wmain +sto 1 scalar wmain = zcomp scalar wmain mult %c scalar wmain +sto 1 scalar x recall 1 scalar x add %x scalar wmain = xcomp scalar wmain mult %d scalar wmain stor 1 scalar wmain = ycomp scalar wmain mult %e scalar wmain +sto 1 scalar wmain = zcomp scalar wmain mult %f scalar wmain +sto 1 scalar y recall 1 scalar y add %y scalar wmain = xcomp scalar wmain mult %g scalar wmain stor 1 scalar wmain = ycomp scalar wmain mult %h scalar wmain +sto 1 scalar wmain = zcomp scalar wmain mult %i scalar wmain +sto 1 scalar z recall 1 scalar z add %z scalar wmain = wcomp return -------------------------------------------------------------------- Kenneth Butenhof phone: 800 756-4674 Principal Scientist email: kenb%accelrys.com Accelrys Inc. web: www.accelrys.com Kenneth Butenhof phone: 800 756-4674 Principal Scientist email: kenb%accelrys.com Accelrys Inc. web: www.accelrys.com "maria ioanna konstantakaki maria.Konstantakaki*gmail.com" Sent by: owner-chemistry%ccl.net 07/26/2007 01:27 PM Please respond to "CCL Subscribers" To "Butenhof, Ken " cc Subject CCL: model in QUANTA and homooligomers Sent to CCL by: "maria ioanna konstantakaki" [maria.Konstantakaki.:.gmail.com] Dear all, I would like to ask if it is possible by use of the quanta software to create an protein homooligomer from a single protein subunit.Is there a symmetry operation function? I would be gratefulif you could helpme with this, regards, Mariahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Click on the link below to report this email as spam https://www.mailcontrol.com/sr/mpgP!Rc3ZCh!7VJy1Jo7bvpVgU70d+tiBxLRxmL1No4qqIXm!AuYopGFinJHiPLeJrhqH0q!WezGITRMUIaSqvpBX9ejlArtdM!trf35+LPPBFm0LMbODKYd2kTfUbdX0dyCWlSCDsFFvx+NbgULxMXK99QoXI4BpJSv4vxM78U4wwqpGbwWVLrkrH9G6skuzz8Zy0YZuB8oG08!Vs5m1iL1LEjkJQbW --=_alternative 00628ED985257324_= Content-Type: text/html; charset="US-ASCII"
Hi Maria,

Quanta has a Crystal Modeling application that can generate symmetry related images (Modify Symmetry Copies/Add Copy), but finding the correct one would be trial and error.
Quanta also has powerful XRAY structure determination functionality  (XBUILD module for example) that will do this even better, but you may not have access to these.

Another option is using CHARM(M/m) standalone.  If you have Quanta you almost certainly have access to CHARMM(M/m).  It can be used to generate  the missing copy(s) if you have the transformation matrix (which usually is in the pdb file, for example).

An example stream file is given below  (I assume you already have a basic input script that reads a crd or pdb and prep it -- Quanta can generate these basic charmm inputs so I assume you already have at least a template):


-----------------------
* xform.STR
* ...
*  DATE:    25/10/94     18:58:19      CREATED BY USER: bobf
* ...
* Brookhaven PDB files have transformation matrices that look like
* ...
* MTRIX1   1 <a> <b> <c>   <x> ...
* MTRIX2   1 <d> <e> <f>   <y> ...
* MTRIX3   1 <g> <h> <i>   <z> ...
* ...
* Where the values in angle brackets are the numbers that make up the
* transformation matrix.
* ...
* Before streaming this file set CHARMm variables a through i, and x,y,z properly:
*
 set a 1
 set b 0
 set c 0

 set d 0
 set e 1
 set f 0

 set g 0
 set h 0
 set i 1

 set x 0
 set y 0
 set z 0

coor copy comp
scalar wmain = xcomp
scalar wmain mult %a
scalar wmain stor 1
scalar wmain = ycomp
scalar wmain mult %b
scalar wmain +sto 1
scalar wmain = zcomp
scalar wmain mult %c
scalar wmain +sto 1
scalar x recall 1
scalar x add %x
scalar wmain = xcomp
scalar wmain mult %d
scalar wmain stor 1
scalar wmain = ycomp
scalar wmain mult %e
scalar wmain +sto 1
scalar wmain = zcomp
scalar wmain mult %f
scalar wmain +sto 1
scalar y recall 1
scalar y add %y
scalar wmain = xcomp
scalar wmain mult %g
scalar wmain stor 1
scalar wmain = ycomp
scalar wmain mult %h
scalar wmain +sto 1
scalar wmain = zcomp
scalar wmain mult %i
scalar wmain +sto 1
scalar z recall 1
scalar z add %z
scalar wmain = wcomp

return
--------------------------------------------------------------------


Kenneth Butenhof          phone:  800 756-4674
Principal Scientist          email:    kenb%accelrys.com
Accelrys Inc.                   web:     www.accelrys.com

Kenneth Butenhof          phone:  800 756-4674
Principal Scientist          email:    kenb%accelrys.com
Accelrys Inc.                   web:     www.accelrys.com


"maria ioanna konstantakaki maria.Konstantakaki*gmail.com" <owner-chemistry%ccl.net>
Sent by: owner-chemistry%ccl.net

07/26/2007 01:27 PM
Please respond to
"CCL Subscribers" <chemistry%ccl.net>
To
"Butenhof, Ken " <kenb%accelrys.com>
cc
Subject
CCL: model in QUANTA and homooligomers






Sent to CCL by: "maria ioanna konstantakaki" [maria.Konstantakaki.:.gmail.com]
Dear all,
I would like to ask if it is possible by use of the quanta software to create an protein homooligomer from a single protein subunit.Is there a symmetry operation function?
I would be gratefulif you could helpme with this,
regards,
Maria


     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
     http://www.ccl.net/chemistry/sub_unsub.shtml

Search Messages: http://www.ccl.net/htdig  (login: ccl, Password: search)
     http://www.ccl.net/spammers.txt





--
Click on the link below to report this email as spam
https://www.mailcontrol.com/sr/mpgP!Rc3ZCh!7VJy1Jo7bvpVgU70d+tiBxLRxmL1No4qqIXm!AuYopGFinJHiPLeJrhqH0q!WezGITRMUIaSqvpBX9ejlArtdM!trf35+LPPBFm0LMbODKYd2kTfUbdX0dyCWlSCDsFFvx+NbgULxMXK99QoXI4BpJSv4vxM78U4wwqpGbwWVLrkrH9G6skuzz8Zy0YZuB8oG08!Vs5m1iL1LEjkJQbW

--=_alternative 00628ED985257324_=-- From owner-chemistry@ccl.net Thu Jul 26 16:10:00 2007 From: "Andrew Fant fant()pobox.com" To: CCL Subject: CCL: Available Alternatives to Grid/Golpe? Message-Id: <-34807-070726160500-12486-Jvh4dLCZ2f9MUBYQXu6POw%server.ccl.net> X-Original-From: Andrew Fant Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 26 Jul 2007 15:04:46 -0400 MIME-Version: 1.0 Sent to CCL by: Andrew Fant [fant-,-pobox.com] Afternoon All, Can anyone recommend a program that provides functionality similar to Grid or Golpe, but that doesn't require ownership of Sybyl/Quanta/Insight for a front end and that is freely available for academic use? I'm working on preparing a funding proposal where some preliminary results would be really useful, but the proverbial cupboard is bare. Thanks, Andy From owner-chemistry@ccl.net Thu Jul 26 20:04:00 2007 From: "Cristian V. Diaconu cvdiaconu_._lanl.gov" To: CCL Subject: CCL:G: G03 memory setting Message-Id: <-34808-070726143031-16761-iM9bJ+Tcx8fz3SgFPJj/4A^^^server.ccl.net> X-Original-From: "Cristian V. Diaconu" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Thu, 26 Jul 2007 11:48:53 -0600 MIME-Version: 1.0 Sent to CCL by: "Cristian V. Diaconu" [cvdiaconu(_)lanl.gov] "%mem=3GB multiplied be the number of CPUs" Chris Ulrike Salzner salzner||fen.bilkent.edu.tr wrote: > > Sent to CCL by: Ulrike Salzner [salzner[]fen.bilkent.edu.tr] > Hello, > when a job runs on a number or CPUs via shared memory, how much memory > do I have to specify in the Gaussian input file? For example the > instructions from the computer center recommend to use 3GB per CPU. Do > I have to specify "%mem=3GB" or "%mem=3GB multiplied be the number of > CPUs"? > Thanks, > Ulrikehttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > > -- Cristian V. Diaconu Postdoctoral Research Associate Los Alamos National Laboratory Theoretical Division Theoretical Chemistry & Molecular Physics Group (T-12) Mail Stop B268 Los Alamos, NM 87545 Phone: 505-665-2635 Fax: 505-665-3909 E-mail: cvdiaconu#,#lanl.gov From owner-chemistry@ccl.net Thu Jul 26 20:39:00 2007 From: "Richard L. Wood woodx278*_*umn.edu" To: CCL Subject: CCL: Gradient in MOE Message-Id: <-34809-070726165748-8078-9TmMKF1By5VFzWHVWrPAjw|a|server.ccl.net> X-Original-From: "Richard L. Wood" Date: Thu, 26 Jul 2007 16:57:45 -0400 Sent to CCL by: "Richard L. Wood" [woodx278|umn.edu] Hi all, I'm relatively new to using MOE, and I'm wondering what are the units of the gradient when doing an energy minimization under the Compute menu. We don't currently have access to a manual or on-line help, so I'd really appreciate it if someone could tell me what the units of the minizimation gradient are. Thanks in advance, Richard Richard L. Wood, Ph. D. University of Minnesota Dept. of Medicinal Chemistry, College of Pharmacy 717 Delaware St. SE Minneapolis, MN 55414-2959 woodx278-#-umn.edu