[gmx-users] g_rama Fatal error & Ace group (again)

Jake . 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?

Thanks all,

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