[gmx-users] grompp error
k.a.feenstra at chem.rug.nl
Fri Dec 21 09:54:58 CET 2001
David van der Spoel wrote:
> On Fri, 21 Dec 2001, K.A.Feenstra wrote:
> >switch completely to the ffG43 in stead of ffgmx... The ffG43 is a new
> >version of the ff, which is really an improvement over the old one...
> Is that true? I don't think everyone agrees...
I won't claim to be a forcefield expert, but there is 10 years of (hard)
work involved in between ffgmx and ffG43. If that doesn't convince you,
look up the reversible peptide folding papers from Van Gunsterens group
(ETH Zuerich), which show a generated equilibrium ensemble that matches
as close as anyone can tell with experiment, and try to reproduce these
results with ffgmx. I don't think anyone actually tried that, but I would
be very surprised if you got equally good results using ffgmx...
As for non-protein related stuff, I don't think much (or anything) has
| | Anton Feenstra Dept. of Biophysical Chemistry |
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