From owner-chemistry@ccl.net Sat Jun 27 06:03:00 2015 From: "Jens Spanget-Larsen spanget]^[ruc.dk" To: CCL Subject: CCL: Predicted and observed IR intensities Message-Id: <-51472-150627060020-4693-gMbwaR/kkwxAvQSw39PSgw###server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 27 Jun 2015 10:00:13 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget]![ruc.dk] Dear CCL: I would be interested to know if anyone has performed a systematic comparison of theoretically predicted IR intensities (numerical values in km/mol) with corresponding experimental values. Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (NSM) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget:ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ From owner-chemistry@ccl.net Sat Jun 27 22:53:01 2015 From: "David A Case david.case]=[rutgers.edu" To: CCL Subject: CCL: add water Message-Id: <-51473-150626073814-31028-6cwTnnXz5SpwvuxTkRdOXA#,#server.ccl.net> X-Original-From: David A Case Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Fri, 26 Jun 2015 07:38:12 -0400 Mime-Version: 1.0 Sent to CCL by: David A Case [david.case * rutgers.edu] On Fri, Jun 26, 2015, sulgi lim sulgi8941]![gmail.com wrote: > > I build DPPC bilayer system, then I have to add water in system by HAND > because my program is AMBER... Many Amber users create the coordinates for bilayer/water simulations using the CHARMM-GUI (http://www.charmm-gui.org/) or the Maestro program from Schrodinger (the free version will do this.) Tutorial A16 at the Amber web site provides a detailed step-by-step discussion of this sort of calculation. ...dave case From owner-chemistry@ccl.net Sat Jun 27 23:28:01 2015 From: "Debasish Mandal debu1500=gmail.com" To: CCL Subject: CCL: About the calculation of Electrostatic interaction between two fragment in the TS Message-Id: <-51474-150627164334-20658-hI/I2hNdAzryP3ZBftFmIw__server.ccl.net> X-Original-From: Debasish Mandal Content-Type: multipart/alternative; boundary=047d7b3432f4b3d974051985e898 Date: Sat, 27 Jun 2015 23:43:28 +0300 MIME-Version: 1.0 Sent to CCL by: Debasish Mandal [debu1500*gmail.com] --047d7b3432f4b3d974051985e898 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear CCL users, Could anybody please let me know if there is a way to calculate the Electrostatic interaction energy between the two fragment in the TS? If I split the TS into two fragments as frag1 and frag 2 and calculated single point energies and then 'Energy of TS (opt) - (SP of frag1 + SP of frag2) ' probably gives the interaction energy which are the sum of DEpauli (Pauli repulsion), DEes (electrostatic), DEpol (polarization) etc. But I need those interactions separately. I look forward for your kind response. Thanks & Regards Debasish =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Debasish Mandal Post Doctoral Research Fellow C/o- Prof. Sason Shaik Institute of Chemistry The Hebrew University of Jerusalem, Givat Ram Campus, Jerusalem, Israel E-mail: debu1500 ~~ gmail.com Mob.No-09674211360 =E2=80=9CI=E2=80=99m thankful to all those who said =E2=80=98NO=E2=80=99 to= me it's because of them, I did it myself=E2=80=9D Einstein --047d7b3432f4b3d974051985e898 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear CCL users,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Could anybody plea= se let me know if there is a way to calculate the Electrostatic interaction= energy between the two fragment in the TS?
=C2=A0
If I=C2=A0split the TS into two = fragments as frag1 and frag 2 and calculated single point energies an= d then=C2=A0'Energy of TS (opt) - (SP of frag1 + SP of frag= 2) ' probably gives the interaction energy which are the sum of=C2=A0DEpauli (Pauli repulsion), DEes (electrostatic), DEpol (polarization) e= tc. But I need those interactions separately.


I look forward for your kind response.

= Thanks & Regards

<= /div>
Debasish

=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Debasish Mandal
= Post Doctoral Research Fellow
C/o- Prof. Sason Shaik
In= stitute of Chemistry
The Hebrew University of Jerusalem,
Givat Ram Ca= mpus,
Jerusalem, Israel
E-mail: debu1500 ~~ gmail.com
Mob.No-09674211360
<= pre>

=E2=80=9CI=E2=80=99m thankful to all those who said =E2=80=98NO=E2=80=99 t=
o me it's because of them, I did it=C2=A0
myself=E2=80=9D Einstei=
n

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