What is the purpose of the fmatch tags in the propane tutorial?

16 views
Skip to first unread message

Satyen Dhamankar

unread,
Apr 5, 2021, 2:20:26 AM4/5/21
to votca
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. 

I appreciate any advice you have for me!

Christoph Junghans

unread,
Apr 5, 2021, 9:44:06 AM4/5/21
to vo...@googlegroups.com
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 votca+un...@googlegroups.com.
> 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
Reply all
Reply to author
Forward
0 new messages