Made shells work with the Verlet scheme
commitdebd482de1251382507630e42c74898c1dff53da
authorBerk Hess <hess@kth.se>
Thu, 12 Jun 2014 08:23:27 +0000 (12 10:23 +0200)
committerDavid van der Spoel <davidvanderspoel@gmail.com>
Fri, 13 Jun 2014 06:32:25 +0000 (13 08:32 +0200)
treeb4848db555de27d0221ca780f305d2dfd247e4a9
parentb23037c805ec3e7ce35e26369a0b0b63d07e4139
Made shells work with the Verlet scheme

The issue was that atoms iso charge group should be put in the box.
Additionally water_pol only worked within a charge group, now fixed.
Note that with shells working across charge groups, which is always
the case with the Verlet scheme, no shell prediction is done.
We should implement prediction, since it improves performance.

Fixes #1429.

Change-Id: I2ebfc2d91fc161167f8f2573b61e1f519cf11fd8
include/shellfc.h
src/gmxlib/bondfree.c
src/kernel/md.c
src/mdlib/shellfc.c