[gmx-users] Water models and force fields
lieven at ultr.vub.ac.be
Tue Jul 9 10:30:30 CEST 2002
Anton Feenstra wrote:
> Lieven Buts wrote:
> > Mass of atom SOL MW4 set to 12.011
> > ==================================
> It look strange, but is not really a problem. Genbox calculates total
> system mass en density as an additional service to the user, so you
> can see whether the generated system is more or less acceptable. In
> this case, the mass per Tip4p water will be wrongly calculated (the MW
> probably should not be counted in the mass), but this is no problem
> since it is only used to print out the system density, and not in
> any part of the topology file or whatever. You could correct this by
> adding a mass of 0 for MW4 to the $GMXLIB/atommass.dat
> There is a 'tip4pgmx.itp' file in $GMXLIB, so in stead of
> the above, you would have:
> > ; Include water topology
> > #include "tip4pgmx.itp"
> I don't think there are flex/non-flex variants of tip4p...
None that I can find.
> I also don't know how well-tested this tip4p implementation
> is, and wheter it is exactly what it should be, and wheter it
> will run with (any of) the current Gromacs version(s).
I'll try to figure that out.
Vrije Universiteit Brussel
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