Project

General

Profile

Bug #2526

Bug of gmx hbond

Added by Lang Li 22 days ago. Updated 19 days ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

I found the generated hbond index were wrong.
For example

Hbonds between resid 583 and DNA
[ hbonds_r_583-DNA ]
5443 5444 343
5443 5444 346
5443 5444 377
5443 5444 583
5443 5444 596
5443 5444 599

Line1 is wrong
the correct ndx is
343 345 5443
but other lines are right

Other samples in gmx hbond are similar.
Their first several lines are wrong(not only line 1), and others are right.

Please fix the bug
Thanks~

hbondMOL.ndx (7.47 KB) hbondMOL.ndx Lang Li, 05/28/2018 03:57 AM
Bug of gmx hbond.7z (31.8 MB) Bug of gmx hbond.7z Lang Li, 05/30/2018 03:12 PM

History

#1 Updated by Paul Bauer 20 days ago

Hello, could you please also upload the tpr file, a small trajectory and give us the exact command you used to run gmx hbond?
Thank you!

#2 Updated by Lang Li 19 days ago

Hello, I attach those files.
Command is local in readme.sh.

Also available in: Atom PDF