GROMACS version:
GROMACS modification: Yes/No
Here post your question
How to add topology for Copper atoms in gromos ff?
Thank you
GROMACS version:
GROMACS modification: Yes/No
Here post your question
How to add topology for Copper atoms in gromos ff?
Thank you
Hi,
To add non-bonded parameter you can
See here for the syntax
here http://manual.gromacs.org/current/reference-manual/topologies/topology-file-formats.html?highlight=force%20field%20table
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
Alessandra