[gmx-users] Water models and force fields

[Erik Lindahl]

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
> 

Hi,

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....


Cheers,

Erik