[gmx-users] adding an identified number of water molecules

Justin A. Lemkul jalemkul at vt.edu
Mon May 2 14:51:51 CEST 2011

Maria Hamilton wrote:
> Hi all
> If I want to add a simulation box an identified number of water 
> molecules what should I do?
> In manual I see -nmol and -ci in genbox for insert extra molecules but I 
> don't know for solvent what should I do?

Please read about the -maxsol option.  I think you will find it most informative.


> Thanks alot
> Best Regards
> Maria


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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