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 were discussing so far. I'll ask a few questions without thoroughly reading the...

I'm not familiar with Gaussian. How can I convert a .mol2 or a .pdb file to this .com format? Also, am I supposed to ask questions like this in the "ForceBalance : Automatic Optimization of Force Fields and Empirical Potentials Public Forum": https://simtk.org/forums/viewtopic.php?f=710&t=3223#p7140...

That might be an interesting solution.
I've just downloaded forcebalance-1.1, I'll give it a spin.

The Jacobian - that's a good idea. It would be interesting to cluster it, yes, but also for my purposes, it might suggest a reasonable decomposition of the multibody force into pairwise components. I imagine the original request might have been to extract the pairwise-additive parts of the nonbonded...

Sorry for the delay. You asked the right questions, and to be honest, I am not quite sure yet what I want (at least not in terms of pairwise forces between A and B), but I do know how I might use this information later on. I'll try to clarify: I'm interested in all pairs of atoms, and how they act o...

Hi, Is there a functionality, which would allow me to extract ALL force contributions (electrostatic, vdw, bonded, angle, etc.) acting on atom A, resulting from interactions with atom B? If not, is it possible to change to code just a little bit (and not restructure the whole package), so that I cou...

Hello,

WHAM allows you to get partition functions up to a multiplicative constant. For example, the ratio Z(T_1)/Z(T_2) is correct, but Z(T_1) - not quite.

My question: does anyone know a way of estimating Z(T_1) "precisely"? Or, although I doubt it, maybe MBAR has this feature?

Cheers,
Maciek