[gmx-users] certain number of solvent molecules with genbox WITHOUT "ci"/"nmol" options
durmaz at zib.de
Mon Jan 9 11:00:16 CET 2012
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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