Dear Amber Users,
I tried to analyse protein's restrained molecular dynamic and while
parsing sander output I got issues.
Amber14 (and 16) version of the sviol script seems to forget to report
violations compared to an "older" sviol version (amber11) : negative
angle restraints are not reported.
To make it works I had to modify line 179 i.e. :
#if ($_ =~
/(.{34})\s+[\d\.]+\s+([\d\.]+)\s+([\d\.]+)\s+[\d\.]+ (\w)\s+/) {
if ($_ =~
/(.{34})\s+[\-?\d+.\d+]+\s+(\-?\d+.\d+)\s+(\-?\d+.\d+)\s+[\d\.]+ (\w)\s+/) {
The perl code is maybe not perfect but it is working on my outputs.
HTH,
Cordially,
Benjamin Chagot
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Received on Wed Dec 14 2016 - 08:30:02 PST
