AWH deconvolution not working for sharing simulations
The AWH PMF, extracted
with gmx awh -s topol.tpr -f ener.edr -more, looks extremely "irregular" for awh-share-multisim=yes (see attached fig). When comparing to single-replica runs it's clear that this cannot be due to statistical noise. In this simulation there where 4 sharing simulations (-
Fix AWH deconvolution when sharing a bias
When sharing an AWH bias over multiple simulations, the PMF output
was garbage due to a missing minus sign in the reduction.
Note that this only affected the PMF output, not the sampling.
Correct PMF sign error in AWH bias sharing
Recent commit 229c8f63 was though to fix a sign error in
the calculation of the deconvolution of the AWH PMF when sharing
the bias over multiple simulations, but this sign was misplaced.