Copper atom parameter

GROMACS version:
GROMACS modification: Yes/No
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How to add topology for Copper atoms in gromos ff?

Thank you


To add non-bonded parameter you can

  1. add a directive at the begin of topology file [atomtype] or [ [nonbond_params] at the begin of the topology
  2. edit the ffnonbonded.itp in the force field directory.

See here for the syntax
and here for the force field structure

Please note that you have to specify how Co ions will interact with all the other atoms (in line with the philosophy of the force field) . You can use combination rules or define explicitly the values for all the interaction in the ffnonbonded.itp

Best regards