[gmx-users] Re:[gmx-users] box of methanol
lindahl at stanford.edu
Fri Jul 12 18:41:49 CEST 2002
nicolis at guideo.fr wrote:
>>does anybody have a(n) (equilibrated) box of methanol and/or
>>water/methanol mixture? I couldn't find any on gromacs web site.
>>Tanks in advance
> I am in the process of equilibrating a box of methanol in NPT, but does
> somebody have the exact value for the methanol compressibility? In the
> handbook I have here, I found only very high pressure values.
> If you want I can send it after, but you have to check is OK before to use it,
> because it is my first attempt.
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.
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