[gmx-users] certain number of solvent molecules with genbox WITHOUT "ci"/"nmol" options

Vedat Durmaz durmaz at zib.de
Mon Jan 9 11:00:16 CET 2012

hi guys,

i have a molecular system that i want to simulate many times with 
differing initial conditions, but each with the same number of (solvent) 
atoms! i'm using gromacs 4.5.4 ...

genbox with "-cs" gives me different numbers of solvent molecules.

putting more than 20,000 tip4p molecules with the "-ci" and "-nmol" 
combination of genbox instead runs into memory problems (40 GB is not 
sufficient for one single system!).

does anyone know another way of solving that issue avoiding "manual" 

thanks and take care


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