[gmx-users] Atomic charges

Pallavi Banerjee pallavisept at students.iiserpune.ac.in
Wed Sep 16 06:27:36 CEST 2015

Hello users,

I have this confusion regarding the atomic charges that gromacs sees. I
have defined my residues in aminoacids.rtp file with my own charges, but
the atom types for the same in the ffnonbonded.itp have different charges
on them. Which of the two charges would Gromacs pick?

Thank you.

-Pallavi Banerjee

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