[gmx-users] Water models and force fields
rboeckm at gwdg.de
Tue Jul 9 19:44:35 CEST 2002
is it correct to set the mass of the dummy atom to 0.0 in ffoplsaanb.itp?
On Tue, 9 Jul 2002, Erik Lindahl wrote:
> Rainer Boeckmann wrote:
> > hi,
> > 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.
> > cheers,
> > rainer
> The atom names in tip4pgmx.itp are a leftover from the first
> implementation a couple of years ago; just change OP* to opls_* and it
> should work. I'll fix it in the code....
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