[gmx-users] Best FF for Morse Potential

David van der Spoel spoel at xray.bmc.uu.se
Tue May 30 07:59:47 CEST 2006

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 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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