Software:forcebalance

Background

ForceBalance is an automatic force field parametrization tool developed by Lee-Ping Wang et al. It allows one to use both quantum chemical data and experimental observables of the liquid phase. It has been applied to parameterize a bunch of water models and organic molecules. The following examples are some of them.

J. Phys. Chem. Lett., 2014, 5 (11), pp 1885–1891 (ForceBalance paper, TIP3P and TIP4P water as examples)

J. Phys. Chem. B, 2013, 117 (34), pp 9956–9972 (iAMOEBA paper)

J. Phys. Chem. B, 2015, 119 (29), pp 9423–9437 (AMOEBA14 paper)

Here, a brief tutorial on how to install, set up, parallelize and run FB is provided below.   

ForceBalance Installation

ForceBalance can be installed in different ways. Here I recommend installing FB through conda software manager (either Anaconda or Miniconda). For how to install conda, please go to the anaconda download page (https://www.anaconda.com/products/individual).

After you have conda installed, FB can be easily installed through the following commands:

  conda create --name FB17 python=3.7
  conda activate FB17
  conda install --strict-channel-priority -c conda-forge forcebalance

Now ForceBalance is installed. You should be able to run (but not efficiently) FB jobs with the following settings.

 

Alternatively (for AMOEBA only, not AMOEBA+), for GPU tinker modifications and cluster submission. Please read https://github.com/bdw2292/Ren-Lab-Daemon/blob/main/README_HELP.MD , the section titled Creating workers for ForceBalance cluster submission