Bug #1321
expanded ensemble simulation using sd integrator
Description
As described here: http://gromacs.5086.x6.nabble.com/gmx-4-6-1-Expanded-ensemble-weird-balancing-factors-td5007681.html#a5009892
The weighting factors are not calculated correctly when using sd integrator in gromacs 4.6.3.
Associated revisions
History
#1 Updated by Michael Shirts almost 5 years ago
- Category set to mdrun
- Status changed from New to Fix uploaded
- Assignee set to Michael Shirts
- Priority changed from Normal to High
- Target version set to 4.6.4
- Affected version changed from 4.6.3 to 4.6
expanded ensemble not working for velocity-half step integrators. Fixes will be complicated to validate for 4.6 because of bookkeeping, better to restrict operation to md-vv for now, and make it work more generally for 5.0.
#2 Updated by Michael Shirts almost 5 years ago
- Status changed from Fix uploaded to Resolved
- % Done changed from 0 to 100
Applied in changeset 268cad9a14d7fe4650238b3d960aaab07f7ad3ce.
#3 Updated by Mark Abraham almost 5 years ago
- Status changed from Resolved to Closed
turning off expanded ensemble for all integrators but md-vv.
Broke at some point, and somewhat tricky to turn back on
correctly for other integrators at this point; target for
5.0 when it should be more straightforward.
fixes #1321
Change-Id: I599b308800411e0cea111ffd280487037d613755