[gmx-users] Re:[gmx-users] box of methanol

[Erik Lindahl]

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.
> 

Hi Yannis,

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.

Cheers,

Erik