Bug-fix for cphrst writing with Constant-pH MD 40/4140/2
authorradakb <brian.radak@gmail.com>
Mon, 7 May 2018 13:47:36 +0000 (09:47 -0400)
committerDavid Hardy <dhardy@ks.uiuc.edu>
Mon, 7 May 2018 15:13:19 +0000 (10:13 -0500)
commit27b09acdf33d1be1363251c709745ccb224709bc
tree6ffea0e84e7c3484f9eff36e57d0318b03e9e2c0
parentdb2d3002fa761731e6de76992b8001d317b7a239
Bug-fix for cphrst writing with Constant-pH MD

It was reported that constant-pH restart files were not being
written with the correct frequency (cphRestartFreq). This was
apparently not well-tested since in most cases it makes sense to
just write restart files when the trajectory completes.

The writing criteria is now corrected.

Change-Id: Id1cfca8f6e87abac90957322f2cfbf325d5cdc9a
lib/namdcph/namdcph/namdcph.core.tcl