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Bug #67

g_rdf has GROMOS atom names hardocoded

Added by David van der Spoel over 13 years ago. Updated over 13 years ago.

Status:
Closed
Priority:
High
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Summary says it all, this is in the structure factor calculation

gmx_rdf.c (34.2 KB) gmx_rdf.c Patched version of gmd_rdf.c David van der Spoel, 04/18/2006 08:28 AM

History

#1 Updated by David van der Spoel over 13 years ago

Created an attachment (id=37)
Patched version of gmd_rdf.c

This version does not check on the atom type but on the atom name.

#2 Updated by David van der Spoel over 13 years ago

The proposed version has been adopted in 3.3.1 and 4.0.

Also available in: Atom PDF