Bug #1343
vsiten particles are not integrated
Description
Sometime in 2013 during the master branch development a bug was introduced that makes that the coordinates of vsiten particles are not integrated, that is they remain at the same position. In the attached example one has to change the particle type of the MW particle in amber99sb-ild.ff/ffnonbonded.itp to V (or D) to make it work, then
grompp -maxwarn 20
mdrun
gmx gmxdump -f traj.xtc | grep ' 1100\]'
x[ 1100]={ 5.35100e+00, 6.43100e+00, 5.72700e+00}
x[ 1100]={ 5.35100e+00, 6.43100e+00, 5.72700e+00}
x[ 1100]={ 5.35100e+00, 6.43100e+00, 5.72700e+00}
x[ 1100]={ 5.35100e+00, 6.43100e+00, 5.72700e+00}
x[ 1100]={ 5.35100e+00, 6.43100e+00, 5.72700e+00}
As you see the coordinates of this vsiten particle is exactly constant!
It works fine in 4.6 and earlier, as well as in older master branches. I tried git bisect but could not find the right position :(.
Associated revisions
History
#1 Updated by David van der Spoel over 7 years ago
Didn't mean to assign it to Berk just added him as a watcher. Will try more tomorrow :(.
#2 Updated by David van der Spoel over 7 years ago
- Status changed from New to Fix uploaded
#3 Updated by David van der Spoel over 7 years ago
- Status changed from Fix uploaded to Resolved
- % Done changed from 0 to 100
Applied in changeset cd41feabe8eafc90dd9c4e3d4f509ce988fc7949.
#4 Updated by David van der Spoel over 7 years ago
- Status changed from Resolved to Closed
Fixes bug in processing virtual_sitesn in grompp.
Fixes #1343
Change-Id: Ia1d39199a12292ef86d086a6c1bb5f1a0bdb5d35