[gmx-developers] mdrun -multi -rerun

[Bert de Groot]

Hi,

We noticed that ensemble-averaged trajectories generated with mdrun -multi
can't seem to be re-ran with -rerun (at least not in 3.3.1 -- didn't check 3.3.2
or cvs), the problem being that -rerun only reads one trajectory instead of
multiple.

A quick fix suggested by Oliver Lange is to replace line 317 of gmxlib/main.c
that reads:

if ((is_output(&fnm[i]) || fnm[i].ftp == efTPX) && fnm[i].ftp != efLOG) {


by:

if ((is_output(&fnm[i]) || fnm[i].ftp == efTPX ||
strcmp(fnm[i].opt,"-rerun")==0) && fnm[i].ftp != efLOG) {



cheers,

Bert

______________________________________
Bert de Groot, PhD

Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
37077 Goettingen, Germany

tel: +49-551-2012308, fax: +49-551-2012302
http://www.mpibpc.mpg.de/groups/de_groot