[gmx-users] g_wham and PMF problem

Mark Abraham mark.abraham at anu.edu.au
Tue Jul 3 07:39:00 CEST 2007

> Hey Mark,
>           Appreciate your immediate response.You can find the input and
> the
> error below:
> g_wham -o pmf.xvg -hist pull1.pdo pull2.pdo pull3.pdo pull4.pdo pull5.pdo

g_wham -h suggests that -hist won't accept multiple input files. Only a
few GROMACS utilities will do magic concatenation for you. Have a look at
the file format and see what you need to do with a text editor or command
line tools.

> Opening file pull2.pdo.
> gunzip: stdin: not in gzip format
> -------------------------------------------------------
> Program g_wham, VERSION 3.3.1
> Source code file: gmx_wham.c, line: 90
> Fatal error:
> This does not appear to be a valid pdo file
> -------------------------------------------------------

Does g_wham -o pmf.xvg -hist pull1.pdo work?


More information about the gromacs.org_gmx-users mailing list