[gmx-users] g_hbond in Gromacs-3.2.1

Ester Chiessi ester.chiessi at uniroma2.it
Fri Oct 15 16:48:36 CEST 2004

Dear all

I'd have some questions about g_hbond in Gromacs-3.2.1. I'm using this tool
with trajectories already examinated with g_hbond in Gromacs-2.1.4.

1) Why does the AC function become negative at high times?

2) What is exactly the meaning of the parameter defined by the option
-max_h and when should I have to use it?

3) What are the values given in the third column of the file obtained with
-ac ?
I supposed the exponential fit of the AC function, but it doesn't seem so
with my data.

I tried to use the option -shell with -dan, but the file defined in -dan
was not written, though it was reported in the output of g_hbond. (In the
preceeding Gromacs version I used -da with no problem).

Thanks in advance for any help.


Ester Chiessi
Dipartimento di Scienze e Tecnologie Chimiche
Università di Roma Tor Vergata
Via della Ricerca Scientifica
00133 Roma
tel. +39 06 72594462
fax  +39 06 72594328

More information about the gromacs.org_gmx-users mailing list