[gmx-users] solvate with an exact number of solvent molecules

Rebeca García Fandiño regafan at hotmail.com
Mon Mar 2 18:44:03 CET 2015


Dear GROMACS users, 
I am trying to do a systematic study using GROMACS and I would like to have the same number of solvent molecules in all my systems. Using gmx solvate in GROMACS 5.0 it is only possible to select the maximum number of molecules in the box, but not a concrete number.
Does anyone knows about any way to solvate a molecule selecting an exact number of solvent molecules in the box?
Thanks a lot in advance.
Best wishes,
Rebeca.

Dr. Rebeca Garcia
Santiago de Compostela University
Spain
 		 	   		  


More information about the gromacs.org_gmx-users mailing list