[gmx-users] How to use the dummy atom?
PeiQuan Chen
gromacs at 163.com
Tue May 20 14:57:01 CEST 2003
Dear gmx-users:
Recently I want to do the free energy calculations about the cyclodextrin with
CH3
|
Ph-C-OH. The latter molecule can adopt two stereoisomers, designated as R. and S.
|
H
I want to use Gromos force field , which use unite atom. So the molecule can represent as
CH3
|
Ph-C-OH. (R.S)
|
Dummy atom
I want to know how to use Dummy atom to represent the molecule.
Can anyboby give me some hints to how the creat the latter molecular top files? Because I haven't
any experience on use the dummy atoms, I wish you can give me a example top file for it.
Thank you in advances.
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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