Updates and fixes to constant pH 68/3768/1
authorradakb <brian.radak@gmail.com>
Fri, 23 Feb 2018 19:13:21 +0000 (14:13 -0500)
committerradakb <brian.radak@gmail.com>
Fri, 23 Feb 2018 19:13:21 +0000 (14:13 -0500)
commit3569642fe27977c6c82e0a89908b895fb7e773b8
tree24f6b7dc0f27023efa1fb78fbabf3508467930d2
parent23e88bbcec58f6e61fe571f929760f20828c514e
Updates and fixes to constant pH

- Add basic support for titratable phosphate monoesters
- Fix potential bug when using mass repartitioning
- Remove extraneous code:
  o checkpoint/revert is redundant with reinitatoms
  o bfactors are already zeroed by psfgen
  o clean up old-style proposal summaries

Change-Id: I670aab3eb3630edf9ee8d622707f83951590881e
lib/namdcph/namdcph/cphpsfgen.tcl
lib/namdcph/namdcph/cphtoppar.tcl
lib/namdcph/namdcph/namdcph.core.tcl