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Bug #1240

Rerun ignores the specified free energy state when rerunning with .xtc or .gro

Added by Michael Shirts over 4 years ago. Updated about 4 years ago.

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

When running rerun specifying init-fep-state rather than lambda (which is necessary if the vector components are specified separately), the init-fep-state is ignored. There is no bug with .trr since that contains the fep state, and the init-fep-state in the .mdp file should be ignored.

A fix is being committed.

Associated revisions

Revision c021b249 (diff)
Added by Michael Shirts over 4 years ago

fixing rerun with free energy + .xtc or .gro

When running rerun specifying init-fep-state rather than lambda (which
is necessary if the vector components are specified separately), the
init-fep-state in the .mdp is ignored. There .trr appears to already work
correctly.

Fixes bug #1240

Change-Id: Id118ae9273ef67438797306a74ac3bccfb8c4dba

Revision ceeb745b (diff)
Added by Michael Shirts about 4 years ago

fixing rerun with free energy + .xtc or .gro

When running rerun specifying init-fep-state rather than lambda (which
is necessary if the vector components are specified separately), the
init-fep-state in the .mdp is ignored. There .trr appears to already work
correctly.

Fixes bug #1240

Change-Id: Id118ae9273ef67438797306a74ac3bccfb8c4dba

History

#1 Updated by Mark Abraham about 4 years ago

  • Status changed from New to Fix uploaded

#2 Updated by Mark Abraham about 4 years ago

  • Status changed from Fix uploaded to Resolved

#3 Updated by Mark Abraham about 4 years ago

  • Status changed from Resolved to Closed

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