GROMACS modification: Yes/No
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I have generated the topology using the CGenFF server and the penalty scores were ok (around 1), but then I get an error message when trying to solvate my system.
Files related to the question are attached. Thank you. ions.mdp
Make sure you have the latest version of the CHARMM36 port from the MacKerell lab. The atom type is part of the current force field, which indicates that you’re using an old version of the port, likely with an old version of CGenFF.
Thank you for the response. I’ll check that.