| commit | debd482de1251382507630e42c74898c1dff53da | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 12 Jun 2014 08:23:27 +0000 (12 10:23 +0200) | ||
| committer | David van der Spoel <davidvanderspoel@gmail.com> | |
| Fri, 13 Jun 2014 06:32:25 +0000 (13 08:32 +0200) | ||
| tree | b4848db555de27d0221ca780f305d2dfd247e4a9 | treesnapshot (tar.gz zip) |
| parent | b23037c805ec3e7ce35e26369a0b0b63d07e4139 | commitdiff |
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
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 | diffblobblamehistory | |
| src/gmxlib/bondfree.c | diffblobblamehistory | |
| src/kernel/md.c | diffblobblamehistory | |
| src/mdlib/shellfc.c | diffblobblamehistory |