Archive from user: Viveca Lindahl 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 (-`multidir walker-{1..4}`). *(from redmine: issue id 2439, created on 2018-03-09 by gmxdefault, closed on 2018-03-13)* * Changesets: * Revision 229c8f63f6b9d8a7b0eeed16b093852781eab605 by Berk Hess on 2018-03-13T11:13:52Z: ``` 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. Fixes #2439 Change-Id: I688cda045f5e757e58b392d64384705b3ac73a17 ``` * Revision 22e00d62bb6e3bd3fc13d73eb96b8171d2c59a19 by Berk Hess on 2018-03-16T12:34:46Z: ``` 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. Fixes #2439 Change-Id: I67ec06ff4d832a857467b58b362f9f6f88671aa8 ``` * Uploads: *  * [awh-share.tpr](/uploads/7987da8a27ed1d08d578c55ea89f9ad8/awh-share.tpr) * [md.log](/uploads/34c931526d75db1a39383c21656d49d9/md.log)