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.
