Егоров Д.А. wrote:
Dear Gromacs list members,
Is it possible to choose best force field to extract bond constants to
reevaluate them into Morse potential parameters?
Harmonic bond potentials can be automatically converted to Morse. Check
the file share/gromacs/top/edissoc.dat for dissociation energies used. A
short description can be found in the manual IIRC.
D. Egorov, USMA, Yekaterinburg, Russia.
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David.
________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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