[gmx-users] Water models and force fields
rboeckm at gwdg.de
Tue Jul 9 10:52:25 CEST 2002
you will have to change the atom types in tip4pgmx.itp, they don't match
those in ffoplsaanb.itp. Additionally, the dummy atom 'MW' has a non-zero
mass in ffoplsaanb.itp; here grompp will complain.
On Tue, 9 Jul 2002, Lieven Buts wrote:
> 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.
> Lieven Buts
> Vrije Universiteit Brussel
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