Glad the code worked. :) Since some of these questions are about ForceBalance, I started a new post over at the ForceBalance forum. The short answer is that your calculation hasn't been attempted in ForceBalance before, though it shouldn't be outside its scope of applicability. https://simtk.org/for...

Continued from https://simtk.org/forums/viewtopic.php?f=161&t=4727&start=10 . OK, ForceBalance works like a charm, but at the moment I only had time to check the 001_water_tutorial. I have a different project and I was wondering if I could ForceBalance for a quite different purpose than the one we w...

I'm happy to answer questions anywhere, they all go to my email inbox. If the conversation becomes focused on ForceBalance maybe it's best to use the other forum. What are you trying to do at the moment? ForceBalance has a script to create force field .itp files starting from Gaussian .com files - I...

If you'd like to use ForceBalance please download the latest source code, as I haven't formally released the code in a while (I really should).

https://github.com/leeping/forcebalance

Thanks,

- Lee-Ping

In order to get a pairwise force decomposition from higher-body interactions, another method which might be helpful for you is the multiscale coarse graining (aka force matching) approach. Basically, you fit an effective pair potential to the forces in all of your trajectory snapshots, and then your...

Yeah, grouping the atoms based on the Jacobian elements would be interesting. I'm not familiar with the literature here but it sounds like a reasonable thing to do.

Hi Peter, The Jacobian that you are suggesting will give the matrix of second derivatives in the energy, i.e. the force constants. I think this is likely to produce a graph where 2, 3, and 4-tuples of bonded atoms might be connected, but also nonbonded contacts would be connected. :) Incidentally th...

Hi Michael, You can add this feature request to the official tracker and one of us will implement it. Or if you would like, you may try your hand at some development and implement this feature yourself. I'm a novice developer compared to Peter, but here is a rough overview of what would need to be d...

Hi Michael, The getInducedDipoles() function returns the induced dipole in OpenMM native units, that is elementary charge * nanometer. I'm 95% sure of this as I read the source code, though I haven't used it myself. There's a different function called getSystemMultipoleMoments() which gives you the ...

Hi Luke, It is possible to do an energy decomposition analysis using force groups. Basically, set each Force in your system to a different force group number and then calculate the energy with only that force group activated. The drawback is that this will disable any other use of force groups (in M...