[gmx-users] gmx-5.0 does not seem to honour plus/minus signs in topology files

Tsjerk Wassenaar tsjerkw at gmail.com
Fri Jul 11 23:02:20 CEST 2014

> I'm getting correct +/- behavior for proteins; is this maybe related to
the fact that you have atom C2 in both the current and the preceding
residue?  It would be useful for debugging if you could create a minimal
test case that uses different atom names between the residues.

That's not how it's done in proteins! A residue has N, and C binding to +N.
Maybe it helps to start with copying a residue and modifying it, retaining
the names for connecting atoms. If that works you can start modifying more.



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