[gmx-users] Water models and force fields
lindahl at stanford.edu
Tue Jul 9 19:39:17 CEST 2002
Rainer Boeckmann wrote:
> 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.
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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