Hi all, Now I have succeeded to do the csg_stat, by modifying some ranges of the distribution:
<min>0</min> to <min>0.1</min> So, is the problem stems from the range I set is out of that covered in the simulation? On Thursday, March 7, 2013 2:44:01 PM UTC-7, 永乐李 wrote: > > Hi all, > > Now I've finished two tutorials, spce and hexane. > And I'm trying to do a simple test: > > I construct a small box containing 24 DOPE lipids, and did MD using > Gromacs. > > Firstly, I used csg_dump to check the CG mapping: > > csg_dump --top testmd2.tpr --cg dope.xml > Reading file testmd2.tpr, VERSION 4.5.5 (single precision) > I have 3096 beads in 24 molecules > I have 336 beads in 24 molecules for the coarsegraining > > List of molecules: > molecule: 1 DOPE beads: 14 > 0 NH3 Qd > 1 PO4 Qa > ... > molecule: 2 DOPE beads: 14 > ... > 334 C4B C1 > 335 C5B C1b > f > Everything seems OK. But when I use csg_stat to calculate distribution > functions, it fails, leaving these error info: > > csg_stat --top testmd2.tpr --cg dope.xml --options dist.xml --trj > testmd2.trr --begin 0 --first-frame 0 --nframes 10 > begin to calculate distribution functions > # of bonded interactions: 0 > # of non-bonded interactions: 10 > an error occurred: > property not found: step > > Would you please help me to handle this problem? Thanks! > > P. S. > And I also attach the dist.xml file and the MD input file. > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca?hl=en. For more options, visit https://groups.google.com/groups/opt_out.
