[gmx-users] Re: Number of solvent molecules
Vitaly V. Chaban
vvchaban at gmail.com
Fri Oct 30 09:31:11 CET 2009
> 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.
> 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
Your solvent molecules are in conf(out).gro, they do not appear or
disappear during MD. To keep the box size constant, use NVT (no
barostat in md. mdp).
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