Thanks Christoph, I completely overlooked this. Cheers, Nancy On Sunday, 27 December 2020 at 01:23:11 UTC+1 Christoph Junghans wrote:
> On Sat, Dec 26, 2020 at 4:29 PM nancyfor <[email protected]> wrote: > > > > Hello everybody, > > > > I am trying to get the probability distribution functions and the > tabulated potentials for a system with 11 coarse grained beads. However > when listing all available bonded interaction only list 3. Coincidentally, > they are the last bonded interactions for angle, bond and dihedral sections > respectively. I am using votca 1.6.2 and gromacs 2019.4 > > > > This is the output for > > > > csg_boltzmann --top topol.tpr --trj traj.xtc --cg mapping.xml > > list > > > > Available bonded interactions: > > molecule 0:EMBT:index 0 > > molecule 0:MBT:index 0 > > molecule 0:SMEMBT:index 0 > > > > I have checked if the mapping was correct using csg_dump, and it seems > is fine. > > > > I have attached the mapping file in case you spot any mistake. > Yeah, you need to put each bond, angle, dihedral in its own <bond>, > <angle>, <dihedral> block, otherwise all properties (name, beads etc) > will be overwritten by the latest entry and hence you end up with one > of each. > > If the documentation is unclear on that, please modify the > input_files.rst file in the share/doc folder of the csg module and > send up as a patch or submit a pull request on GitHub. > > Christoph > > > Best regards, > > Nancy > > > > -- > > 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/561b4631-045c-45d6-b3b7-b9ee61646d4fn%40googlegroups.com > . > > > > -- > Christoph Junghans > Web: http://www.compphys.de > -- 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/6b88a5e6-b20d-4739-8af9-31d7bf54d191n%40googlegroups.com.
