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Bug #151

g_msd -type -nomw yields D=0.0 for all systems

Added by Chris Neale over 12 years ago. Updated over 12 years ago.

Status:
Closed
Priority:
Low
Assignee:
Erik Lindahl
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

A line is missing in the code. Addition of the proper line fixes the bug.
Add the following line between line 220 and line 221 in 3.3.1 gmx_msd.c:
r2+=r*r;

More info:

Line 220 in calc1_norm() gives r for -type <x|y|z> -nomw. However, r2 is never
calculated for -type in calc1_norm() and therefore for -nomw.

Line 220 should be followed by the line:
r2+=r*r;
as is the case for line 214 and 226 in calc1_norm() and also on line 362 in
calc_one_mw() for -type.

Chris.

History

#1 Updated by David van der Spoel over 12 years ago

Fixed as per your suggestion. Thanks for your report.

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