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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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