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Bug #595

gromos43a1.ff/methanol.itp has incompatible atom type "CMET" and "OMET"

Added by Shun Sakuraba almost 9 years ago. Updated almost 9 years ago.

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

Created an attachment (id=557)
Patch to methanol.itp

From GROMACS version 4.5, gromos43a1 force field uses "CMet" atomtype instead of "CMET" used in version 4.0.
However atomtypes in methanol.itp was not renamed, hence causing a problem.

The fix is trivial as I attached a patch.

methanol.patch (1.48 KB) methanol.patch Patch to methanol.itp Shun Sakuraba, 10/18/2010 06:50 AM
reproduce.top (193 Bytes) reproduce.top Topology file to reproduce Shun Sakuraba, 10/18/2010 06:51 AM

History

#1 Updated by Shun Sakuraba almost 9 years ago

Created an attachment (id=558)
Topology file to reproduce

Reading this file with grompp will reproduce the bug.

#2 Updated by Berk Hess almost 9 years ago

I fixed this for 4.5.2.

Berk

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