hey Victor, I am trying out the command csg_fmatch with the options you specified. I am using my own 4ns GROMACS MD data for topol.tpr and traj.trr options, which I suppose should be fine. But I am getting this error...
*Reading file topol.tpr, VERSION 4.0.5 (double precision)* *Segmentation fault* I get similar error when I try to run tutorial scripts for Propane.. Is there something wrong with my VOTCA installation or input files itself have errors! thanks sikandar On Tue, Sep 21, 2010 at 4:06 AM, Victor Ruehle <[email protected]> wrote: > Hey, > oh, yea. that's only the atomistic run. fmatching run is misshing, but > just do after the atomistic run: > > csg_fmatch --top topol.tpr --trj traj.trr --cg water.xml.xml --options > fmatch.xml --begin 2000 --nframes <some-number> > > where <some-number> depends on how long you want to wait/accuracy you > want to get. For the first try someting around 30 should be ok, then > increase later. > > to get potetnials call csg_call table integrate (see recent posts) > > Cheers, > Victor > > 2010/9/20 Sikandar Mashayak <[email protected]>: > > sorry forgot to provide the link of script file... which I am using to > run > > FM algorithm ... > > > http://hg.votca.org/hgwebdir.cgi/tutorials/file/d9b7ba3b777b/spce/atomistic/run.sh > > > > > > On Mon, Sep 20, 2010 at 4:12 PM, Sikandar Mashayak <[email protected] > > > > wrote: > >> > >> Hi > >> I am wondering whether the Force Matching tutorial script for SPC/E > water > >> is complete? or is there any part of it is missing? > >> thanks > >> sikandar > > > > -- > > 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]<votca%[email protected]> > . > > For more options, visit this group at > > http://groups.google.com/group/votca?hl=en. > > > > -- > 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] <votca%[email protected]>. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > > -- 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.
