[gmx-users] Water models and force fields

[Erik Lindahl]

Rainer Boeckmann wrote:
> hi,
> 
> is it correct to set the mass of the dummy atom to 0.0 in ffoplsaanb.itp?
> 

Hm... strange. I have no idea why it is 4.026 in OPLS, but this was 
translated by a script, so it is probably not a typo (it could be a 
formatting problem in the input file I used, though).

But, unless you set the mass to zero the water molecule would be too 
heavy, so I can't imagine why it should be non-zero.


I'll check the original OPLS files later today.

Cheers,

Erik