[gmx-users] How to get standard atomic charges for pyrrole in the OPLS/aa.

David spoel at xray.bmc.uu.se
Tue Nov 19 07:39:00 CET 2002

On Tue, 2002-11-19 at 04:13, pqchen at eyou.com wrote:
> Dear all,
>   Does anybody have experience on how to get standard atomic charges for some
> molecules in the opls/aa force field by using Guassian 98?
>   Recently I want to do some study on the beta-difluorine substituted pyrrole
> ,but the standard atomic charges for the molecule is absent in the standrad
> opls/aa force field parameters.So I want to used the Guassian program to
> computed the atomic charges for the molecule,But I haven't any idear how to
> perform it.Can anybody help me?Could you write in detail on how to do it.
Please refer to Jorgensen's papers. It is written in quite some detail.

>   Thanks in advance.
>   Best wishs.
>   Peiquan Chen
>   Nankai University
>   Weijin Road 94,Tianjin, P.R.China.
> --http://www.eyou.com
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Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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