[gmx-users] atom types in share/gromacs/top/edissoc.dat

[David van der Spoel]

egorov wrote:
> Dear GROMACS list members,
> 
> What atom types are listed in the file "share/gromacs/top/edissoc.dat" and 
> where can i find their description?
> 
> Dmitry Egorov.
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These are used when grompp automatically convert a harmonic potential to 
a Morse type potential. The atomtypes correspond to old gromos force 
fields, the energies are probably from the Handbook of chemistry and 
physics.

-- 
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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