likely free energy bug in gather_f_bspline
on line 2206 of pme.c, the line
qn = atc->q[n];
should probably be
qn = scale*atc->q[n];
It's possible this is compensated for somewhere else in the code that I'm missing -- if so, then scale should be removed here from this function since it's not used. I suspect that the free energy dependence is just being removed, causing both a and b states to always be on.
If this is a bug, my current plan is just to fix it when I check in the free energy code for 4.6.
#4 Updated by Berk Hess about 7 years ago
- Status changed from New to Closed
- Target version set to 4.6
- Affected version - extra info set to 4.6
Ah, I should have looked better. Spread doesn't need the scale, but gather does. This got removed as I was thinking of rewriting the code in a different way in the PME threading branch. I put the scale back.