openmm
source of amber ion parameters
Hi, first let me thank you for this great project! It's super helpful.
I'm not 100% sure what the problem is, but when I install openmmforcefields via conda install -c conda-forge openmmforcefields, the amber/ions folder does not get copied. Local install from cloned repo with pip install . seems to work though. Could it be a problem that the ions folder is not listed in the setup.py?
https://github.com/openmm/openmmforcefields/blob/1b0dfe85344c05cd3abd848749e5e6ae212e42c2/setup.py#L65
Nevermind, found the ions in the tip3p_standard.xml. Is there a particular reason that you're using Joung/Chatham for monovalent ionsjc_tip3p and Li/Merz for multivalent ions234lm_126_tip3p ions though? If I don't get it wrong, the amber manual recommends using Li/Merz as monovalent ions, too.