[gmx-users] Water models and force fields
lindahl at stanford.edu
Tue Jul 9 20:00:12 CEST 2002
Rainer Boeckmann wrote:
> 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.
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