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Bug #424

Atom names for DMSO and CHCL3 are wrong for g53a5 and g53a6 ff

Added by Alexey Shvetsov over 9 years ago. Updated over 9 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

Created an attachment (id=455)
Fix-atom-names-in-gromos53a-.ff-for-CHCL3-and-DMSO

Atom names for DMSO and CHCL3 are wrong for g53a5 and g53a6 ff
This is because atom types became case sensitive

0001-Fix-atom-names-in-gromos53a-.ff-for-CHCL3-and-DMSO.patch (2.47 KB) 0001-Fix-atom-names-in-gromos53a-.ff-for-CHCL3-and-DMSO.patch Fix-atom-names-in-gromos53a-.ff-for-CHCL3-and-DMSO Alexey Shvetsov, 06/02/2010 05:16 PM

History

#1 Updated by Berk Hess over 9 years ago

I fixed it.
Thanks,
Berk

Also available in: Atom PDF