On 9/01/2012 9:00 PM, Vedat Durmaz wrote:
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 ...
Use different values for gen_seed. By the time you equilibrate the
positional correlations will be lost.
Mark
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"
straightening?
thanks and take care
vedat
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