[gmx-users] OPLS C-terminal Capping of Glu residue a bug?

Marco Ceruso mceruso at physbio.mssm.edu
Fri Aug 22 20:25:01 CEST 2003

I was generating the topology for a protein with a Glu residue at the
C-terminus and I got an absurd total charge of -0.13
It appears that the charge on the C-alpha atom is the culprit. When inside
the protein the Ca of Glu is opls_224B with a charge of 0.14, at the
C-terminus pdb2gmx labels the Glu as opls_285 with a charge of -0.09.
Looking at other topologies the last residues has an opls_283 for Ca with a
charge of 0.04, which seems to be the correct charge.

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