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Bug #1321

expanded ensemble simulation using sd integrator

Added by Dejun Lin about 4 years ago. Updated almost 4 years ago.

Status:
Closed
Priority:
High
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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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

Revision 268cad9a (diff)
Added by Michael Shirts almost 4 years ago

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

History

#1 Updated by Michael Shirts almost 4 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 4 years ago

  • Status changed from Fix uploaded to Resolved
  • % Done changed from 0 to 100

#3 Updated by Mark Abraham almost 4 years ago

  • Status changed from Resolved to Closed

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