[gmx-users] Different charges in ffnonbonded.itp and aminoacids.rtp files.

Dawid das addiw7 at googlemail.com
Sun Mar 6 17:17:08 CET 2016

Dear Gromacs Experts,

Why for some atomtypes the charges are different in ffnonbonded.itp and
aminoacids.rtp files?
For instance
for         CD1     CA      0.035   8
from TRP residue the charge for CA type residue is actually -0.115
Does it mean that van der Waals parameters for this CD1 atom of Trp will be
used as for
the CA atom, but the charge will be 0.035 not -0.115?

Best wishes,
Dawid Grabarek

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