[gmx-users] Re: How to use the dummy atom?

PeiQuan Chen gromacs at 163.com
Wed May 21 16:44:00 CEST 2003

Dear gmx-users:
  Thank you for u kindly reply. I have also see the mail to mail-list in gromacs site.

>By the way, I like to keep the discussions on the list. That way, other
>people might benefit from it, too, it gets archived, and possibly if
>I get something wrong, somebody else can correct me...!
  I have follow you instructions to obtain the topoloy files from the PRODRG servers!
But I have some confusion with the atom charge. It seem that all the atomic charge is zero!
  Can you tell me how to obatain the atomic charges. I think I can calculate the atomic charge by a ab initio calculation. I don't know which types of population analysis and atomic charge assignments will be suitable. Can you give me some hints on how to get the atomic charges of these molecules?

Sincerely yours
PeiQuan Chen
PeiQuan Chen 	Department of Chemistry, Nankai University
WeiJin Road 94, TianJin, 300071, P.R.China
phone:	(86)2223506728		Mobile Phone: (+86)13920675030
gromacs at 163.com	

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