David L. Mobley
David L. Mobley
Once you have a group, the first step to sort out a presubmission letter. I was a while back lobbying @orbeckst to do something like this; perhaps he would be...
I think a number of people agree this is a good idea but no one with bandwidth to lead has stepped up yet; that's probably what it would take, @mattwthompson...
MolSSI has an example which covers quite a lot I think; @bannanc could probably point us to it.
Host systems can be more painful than average to set up, so please keep posting about issues you might encounter, and we can rope in @slochower for pointers if we...
Which guest? This should be easy, I can get likely get you a working example. Parameterizing hosts can be tricky, and I've not done this much myself. I think @slochower...
OK, so another option for you for the hosts (since Parsley just uses AM1-BCC charges and updates valence parameters) is to use the pre-charged systems we provided in the SAMPL6...
@dlukauskis here's an example which works (except for note at bottom) for me with the RDKit backend (which, I assume, is what you're using) for the guest: ``` from openforcefield.topology...
Oooh, good catch, @slochower -- I get: ``` [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 no 1 0.83333 ``` should be: ``` [ defaults ] ;...
@dlukauskis you should be able to do a manual fix of the topology file to resolve those issues (the actual parameters should be correct), but yes, let's leave this open...