[gmx-users] steroid topology
dkchaks1 at yahoo.com
Tue Aug 15 23:47:16 CEST 2006
I have been having trouble with a topology I created
for androst-5-ene-3,17-dione (GROMOS 96 force field).
I have found the molecule to bend inwards withing 100
ps of equilibration, something which has not been seen
by others who have used CHARMM or AMBER. I have also
tried to convert the topology generated by the PRODRG
DUNDEE server for GROMACS but had the same issues with
it. Can anyone throw any pointers my way, or better
still a steroid topology which works
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