[gmx-users] Number of solvent molecules

Mark Abraham Mark.Abraham at anu.edu.au
Fri Oct 30 08:40:01 CET 2009

P.R.Anand Narayanan wrote:
> Dear users,
> How is it possible to fix the number of solvent molecules and the size 
> of the box used so that I can maintain exactly the same environment for 
> different runs.

What are you planning to vary?

> For eg, if I have 84000 water solvent molecules and the dimensions of 
> 6.7 6.73 4.71 nm; how can I use the same system for a different run?? 

If you actually mean to ask this question, then you provide the 
coordinate and .top files of "the system" as input to another invocation 
of grompp in the normal way. I think you've not described your situation 
fully, however!


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