[gmx-users] Re:[gmx-users] box of methanol
nicolis at guideo.fr
Fri Jul 12 22:56:35 CEST 2002
> You don't need to know the exact compressibility, just the order of
> magnitude. The only place where it enters is the pressure scaling, but
> it only affects the speed of scaling, not the equilibrium pressure.
OK Erik, thanks for the answer, but in that case, there must be something I
am doing wrong because I don't get the right density. After 1000ps with the
methanol.itp of the $GMXDATA/top and the ffG43a1 forcefield, I end with a
density of 850 instead of 791.
Maybe the 3x3x3 box (550 methanols) is too small?
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