Hello Robin, I'm sorry for the late reply to your question. I have not attempted to optimize parameters in a CustomNonbondedForce before. I believe it is possible, but I would need a minimal test case to verify. If you are still interested in the problem, would you be willing to send me an example c...

Hello Bartlomiej, CUDA should only be necessary if you are planning to run MD simulations to estimate thermodynamic properties. Is that what you're doing? If you are fitting parameters to reproduce single-point properties (such as energies and forces), then the CPU version of Gromacs should be fine....

Hello there, ForceBalance is only compatible with GROMACS 5.1.4 and older versions. It will take some significant developments to understand all of the changes to the input format in later versions of GROMACS in order to bring compatibility up to more modern versions. Would you be willing to use the...

Python 3.7 is supported. I plan on uploading the release package to SimTK this week, but in the meantime you can head over to GitHub and download the source codes from there.

Yes, in the newest ForceBalance codes, it is possible to fit vibrational frequencies with OpenMM.

Thanks,

- Lee-Ping

Hello Huanxi, It's great to hear that you're interested in using ForceBalance! The weights and denominators are mathematically similar in the thermodynamic property optimization, though conceptually they are different. The overall pre-factor in the objective function for each property, "rho" for exa...

Hello Matteo, > As you said the energy of the entire cluster is not a proper descriptor for this parameterization, is there a way to consider a complexation energy? Yes, you can use the Interaction or Binding target types to do this. The Binding target is designed for flexibility to accommodate vari...

Hello Matteo, It looks like you are fitting vdW parameters of bromide ion using ab initio calculations of ions in water clusters as the fitting data. This may be difficult because your ab initio calculation includes the energies of all the water molecules and their interactions with each other, whic...

Hello Qasim, If you have the .itp file for simulating your molecule and the qdata.txt file from torsiondrive, then you should be able to get started with fitting your parameters. Please check the examples folder, such as 001_water_tutorial, and re-create the file structure there by placing the files...

Hello Omar, Thanks very much for your message. Because ForceBalance is calling Gromacs to carry out the molecular simulation steps, could you look inside the FB code to identify which call to Gromacs is causing the error? Then you should be able to reproduce the error on the command line. Then you c...