Fix constraint virial with multiple time stepping
authorBerk Hess <hess@kth.se>
Wed, 14 May 2014 20:36:29 +0000 (22:36 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Thu, 5 Jun 2014 12:18:44 +0000 (14:18 +0200)
commita75db633a2e363d48c66a440d2890592f4431d52
treeb203ac7f72ece46c5267394cebbaa5dbd413ca00
parentf66763bff6250ebe498875598f08dd83cb3db2ca
Fix constraint virial with multiple time stepping

With multiple time stepping the additional nstcalclr-1 force
contribution was constrained to remove it from the virial.
This procedure neglected the non-linear contribution due to
the rotation of constraints. Now the contribution of this force
component to the coordinate update is constrained instead and
the corresponding virial contribution is subtracted from the
constraint virial.

Fixes #1400

Change-Id: If3217f52808bf7491998324f8dc3161bc003ec1b
include/types/forcerec.h
include/update.h
src/kernel/md.c
src/mdlib/update.c