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]. > 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.
