Dear all, I am simulating a polymer using IBI. I have a confusion, at what step is the coarse grained trajectory is generated and used.
The process I am following is: 1.csg_mapp : To generate out.gro using mapp.xml 2. csg_stat : To generate distributions, but it also uses the atomistic trajectory traj_comp.xtc csg_stat --top topol.tpr --trj *traj_comp.xtc* --cg mapp_5mer.xml --options settings.xml 3. csg_boltzmann : To generate potentials, but it also uses the atomistic trajectory traj_comp.xtc csg_boltzmann --top topol.tpr --trj *traj_comp.xtc* --cg mapp_5mer.xml < boltzmann_cmds 4. csg_call: To smoothen the potentials 5. csg_inverse: csg_inverse --options settings.xml *Excerpts from Settings.xml:* <map>buta_cg.xml</map> <!-- these files are copied for each new run --> <filelist>*grompp.mdp topol.top table.xvg index.ndx*</filelist> <!-- do so many iterations --> <iterations_max>50</iterations_max> I think in this 5th step only, a CG trajectory is generated and used. Am I correct with the steps. Also, are the distributions generated from csg_stat are the target ones that are to be compared with the ones obtained from last step of csg_inverse. Thanks Pragati -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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 view this discussion on the web visit https://groups.google.com/d/msgid/votca/1d6edb99-6e4b-4ec6-802a-98a4cc545be3o%40googlegroups.com.
