Re: Density of water

Date: Tue Jun 06 2006 - 09:41:56 CDT

How about doing it with different temperatures instead of pressures?
I'd think it's better as the density of liquid water changes with temperature.
It should be possible to calculate the box size and number of water molecules
you want for the desired density. Maybe there's a better way...


Mensaje citado por santanu chatterjee <>:

> Dear NAMD users,
> Does anyone know how to solvate a system with a
> known density of water molecules? When I try to
> solvate a protein/peptide in VMD, I dont know if there
> is some way I can also specify what density of water I
> need. I suppose one way it could be possible by NPT
> equilibration with different pressure, once solvated.
> Thanks,
> santanu
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