[gmx-users] Best FF for Morse Potential

[David van der Spoel]

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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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