[gmx-users] grompp error
David van der Spoel
spoel at xray.bmc.uu.se
Fri Dec 21 10:00:43 CET 2001
On Fri, 21 Dec 2001, K.A.Feenstra wrote:
>> 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...
The point is that it is very hard to test. For one thing only the
aliphatic carbon parameters have been updated, all the charges have
remained the same, and they are very different in different force fields.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users