[gmx-users] ffscan trouble
David van der Spoel
spoel at xray.bmc.uu.se
Mon Oct 9 19:20:10 CEST 2006
Zlenko Dmitry wrote:
>> David van der Spoel wrote
>> what do you want to do?
>> it is meant to do parameter scan for forcefield optimization.
> I need to create a force field for my system. From the description
> of ffscan I've concluded that this utility may help me. Am I write
> or not? If so, whould you explain me how does it works, I realy need it! I don't want to create obligatery new FF, may be it is possible to optimaze an existing one.
> Thank you for your attention!!!
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please be more specific
ffscan has only limited functionality
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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