[gmx-users] em ok, md wrong
yuri.from.spb at gmail.com
Thu Oct 29 00:20:50 CET 2009
2009/10/28 Liliya Shamova <lshamova at yahoo.com>
> Hi everybody!
Dihedrals seem be incorrect. Check it. (I don't know what have to be, is it
planar molecule or not, it have be known, but it seems to be incorrect, as
you say molecule distorted) Additionally, you should use improper dihedrals
for making planar parts.
1) I think, this acid is charged in neutral pH. OOC-COO (2-), not HOOC-COOH
2) Why not to use topology of charged ASP residue side chaas starting point?
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