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

David van der Spoel spoel at xray.bmc.uu.se
Thu Jan 4 13:14:36 CET 2007

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 

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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