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Bug #81

ANGRES Free Energy

Added by Anonymous over 13 years ago. Updated over 13 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

ANGRES Free energy impossible, because B-values allways the same as A values. As
found with gmxdump.

Reason:
In tpxio.c line 636-644.

Solution:
remove (line 636-
case F_ANGRES:
case F_ANGRESZ:
if (( ftype==ANGRES etc.
till }

implement under "case F_PDIHS:"
case F_ANGRES:
case F_ANGRESZ:

History

#1 Updated by Berk Hess over 13 years ago

This bug had already been fixed for the 4.0 release.
Before (in 3.3) it was worse, angle constraints would be incorrect
even when using the same A and B values.
I had fixed this for 3.3.1, but had to introduce the A and B
values always being the same, as we did not want to change
the tpx format for 3.3.1.

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