Evan Pretti

Contrary to what we thought, I seem to need to put the convergence flag download in a separate queue in order to allow the download to happen at the same...

Just looked into this for a few minutes after it was mentioned and I was thinking about it again. I think I can reproduce it in a reliable way. Delete...

If you are using `charmm36.xml` from OpenMM, be aware that the CHARMM parameters for D-amino acids are not included. These parameters are available from the OpenMM-format distribution of CHARMM in...

This is both expected and necessary behavior and is in fact requested if your system contains any atom types with `NBFIX` entries. OpenMM's NonbondedForce uses Lorentz-Berthelot mixing rules for sigma...

I've run into this issue with tleap before. If you don't ensure that the starting and ending residues on each chain are the N- and C-terminal versions of those residues,...

The link printed in the error message, , points to a section in the FAQ that discusses this problem in detail. Did you check to see if any of the...

Looking at your PDB file, it appears that the 5' terminal ends of the DNA chains are terminated incorrectly. On residue 1 of chain I, for instance, there is a...

After discussion, we have decided that an openmmforcefields interface to CGenFF (by means of a new template generator akin to what is already available for GAFF) will remain unsupported, unless...

Closing this issue since it is over a year old with no response given, and it doesn't appear to involve an outstanding problem. This issue can be reopened if needed.

As of #368, GAFF 2.2.20 from AmberTools 24.8 is working, so it looks like this can be closed. Feel free to reopen if there was something outstanding here.