[gmx-users] Re: Perturbation from/to dummies

PeiQuan Chen gromacs at 163.com
Tue Jun 10 18:29:01 CEST 2003

Dear gmx-users:

>Atoms with zero mass, will have zero inverse mass in the constraint 
>algorithms, so they won't move.
>But you should not change the mass of a particle when you change it from an 
>interacting atom
>to a dummy atom.

  For example, if I want to mutate H2PO4- to F- and vice versa, can anybody give me some hints on 
using dummy atoms to implement it. I should use dummy atom with zero mass or non-zero mass?
  Thank you in advance!

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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