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Bug #369

Freeze group moves

Added by Rongliang Wu about 10 years ago. Updated about 10 years ago.

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

During NPT run with semiisotropic coupling in GROMACS4.0.5, the frozen group move when the system shrinks. The move of center of mass is OK I think, but it causes some distorsion, namely the frozen group is compressed during NPT runs. I have tried GROMACS3.3.4, the frozen group stand still at where it was during NPT runs.

History

#1 Updated by Berk Hess about 10 years ago

You probably want to use the mdp option:
refcoord_scaling = com

Berk

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