On Mon, Apr 5, 2021 at 12:20 AM Satyen Dhamankar <[email protected]> wrote: > > Hello, > > I have been going through the tutorials and I was looking at the fmatch.xml > file in the propane/atomistic folder. > > I understand that since we are running a simulation with coarse-grained > beads, we care about the distribution of bonds, angles, apart from non-bonded > bead1-bead2 rdfs. > > My question is, where does force matching matter here? Aren't we simply > mapping our atomistic simulation to a coarse-grained simulation, and trying > to find the distributions we want to emulate? > > This might be a more physics-behind-votca question, but I do not know where > else to ask this. The fmatch.xml contains the properties of the non-bonded interactions that csg_stat uses. You could remove all the <fmatch> blocks and it would still work for calculating the distributions.
The only reason we have everything in one file is so that we only have to update one file in the atomistic folder. Also it makes it very easy for the user to try out force matching. Christoph > > I appreciate any advice you have for me! > > -- > 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/97897a8c-c52b-4f70-8eb2-0b87bff6e73fn%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/CAHG27e6fei4xO3Ehk52PMNLbRbCiK3me69Ej8pCZ69Z1RVmiqA%40mail.gmail.com.
