Project

General

Profile

Bug #25

g_hbonds+Gromacs version 3.3

Added by Isabella Daidone about 14 years ago. Updated over 13 years ago.

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

Description

I experienced the following problems in using g_hbond of Gromacs 3.3:
1) option -sel gives a core (I was previously able with version 3.1.4 to use
this option)
2) options -acflen and -fitfn do not work (i.e. my oputput files do not change)
3) When I use options -b and -e (with -b different from 0.0) the program might
either give a core or get stuck.

History

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

-sel is disfunctional for now. Sorry
-b and -e work fine with the -ac flag
-acflen has no effect. Is that of concern?
-fitfn doesn't work either...

I've investigated all this stuff in a recent paper which you might want to check
out:

David van der Spoel, Paul J. van Maaren, Per Larsson and Nicusor Timneanu:
Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media
Accepted, J. Phys. Chem. B 110, 4393-4398

Also available in: Atom PDF