Hi Valentina, it seems like you have compiled VOTCA without gromacs support. Please check that again. tpr and xtc files need gromacs support.
Cheers, Christoph 2011/8/4 Valentina Erastova <[email protected]>: > Dear VOTCA Developers, > I am trying to use VOTCA for GC my system and I have a problem with > running csg_boltzmann. As described in the manual I am providing gromacs > topology, but it seems to to be a supported topology. > Here is an example, when I try running the tutorial: > My existing files in the directory (created by running run.sh) > -rw-r--r-- 1 d47fvj users 3713 2011-05-02 15:35 topol.top > -rw-r--r-- 1 d47fvj users 739 2011-05-02 15:35 settings.xml > -rwxr-xr-x 1 d47fvj users 69 2011-05-02 15:35 run.sh > -rwxr-xr-x 1 d47fvj users 318 2011-05-02 15:35 run_fmatch.sh > -rwxr-xr-x 1 d47fvj users 219 2011-05-02 15:35 run_boltzmann.sh > -rw-r--r-- 1 d47fvj users 1171 2011-05-02 15:35 propane.xml > -rw-r--r-- 1 d47fvj users 575 2011-05-02 15:35 conf.gro > -rw-r--r-- 1 d47fvj users 157 2011-05-02 15:35 boltzmann_cmds > -rw-r--r-- 1 d47fvj users 10310 2011-08-04 13:04 mdout.mdp > -rw-r--r-- 1 d47fvj users 18836 2011-08-04 13:04 topol.tpr > -rw-r--r-- 1 d47fvj users 192384 2011-08-04 13:05 traj.trr > -rw-r--r-- 1 d47fvj users 4348 2011-08-04 13:05 state.cpt > -rw-r--r-- 1 d47fvj users 12897 2011-08-04 13:05 md.log > -rw-r--r-- 1 d47fvj users 1308 2011-08-04 13:05 ener.edr > -rw-r--r-- 1 d47fvj users 804 2011-08-04 13:05 confout.gro > -rw-r--r-- 1 d47fvj users 9864 2011-08-04 13:06 grompp.mdp > Followed by ./run_boltzmann.sh > an error occurred: > input format not supported: topol.tpr > I also have tried with topol.top but same error. > Could you advise me how can I solve this problem? > Many thanks, > > __________________________ > Valentina Erastova > PhD Research Postgraduate > Computational Chemistry Group > Department of Chemistry > Durham University > Sciences Editor, > Kaleidoscope > STEM Ambassador > Associate Member of RSC > +44 786 131 6686 > +7 926 587 6662 > > > -- Dr. Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
