dscerutti
dscerutti
Thanks for checking up on this. I am ready to help in any way you need, but my feeling is that if ff14SB converts cleanly then ff15ipq should do the...
Thanks for looking into this, Rafal.. I recall having discussions with Karl Debiec @KarlTDebiec on in this subject. He did a pretty good analysis, but I think he also realized...
Yes, the intention with the force field is as mdgx designed it. So what we'll have to do is 4.) adapt ff15ipq files so that these offending torsions do not...
I haven't gotten word from Karl, but I have an idea of how to fix this. What I am doing is dusting off the pile of fitting data, and from...
Try this version of the parameter file out, Rafal. As I said, I used mdgx to ascertain which torsion parameters the wildcards were getting substituted in for. It's still a...
Did the new parameter file work out for you all? If there's any other issue I can take a look today; would be nice to have this in OpenMM.
Great to hear this works. I'll patch the release as well, but it may be after the Thanksgiving holiday. I'm also looking to upgrade the Amber webpage shortly, and publish...
I'll see what I can do in the next few days; going into this I didn't know your schedule for releasing a new version of OpenMM but now I'm better...
Working on a little more validation now; I will have the patch committed shortly.
Can you reprint what the Amber mdout provides? Amber differentiates between 1:4 vdW / electrostatics and "the rest" of nonbonded vdW / electrostatics. From the energies you reported, there is...