[gmx-users] g_rama Fatal error & Ace group (again)
opus128 at hotmail.com
Wed Jul 28 23:13:16 CEST 2004
I'm using the OPLS ff, and have encountered the message "Fatal error:
Dihedral around 6,7 not found in topology".
Others have encountered this and been advised to make a ffgmx2 topology file
for the purposes of analysis. That's all well and good, except that I've
already gone to a lot of trouble to create all of my own custom residue
types in the OPLS ff. Seems like a lot of work to make more new entries for
my 33-atom+ residues in another forcefield when I really don't even care
about what the very end of the protein is doing. I've already got about
10ns in each of 3 parallel jobs for this system. Is it possible to have
g_rama ignore that first dihedral for the pruposes of analysis? I know
there's no option available from the help list, so how feasible will it be
to just edit the source for g_rama?
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