Tinkergpu:Forcebalance

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Background

ForceBalance is an automatic parameter optimization tool that was developed by Lee-Ping Wang et al. Please read at least the following papers to understand the algorithms.

  1.    J. Phys. Chem. Lett., 2014, 5 (11), pp 1885–1891 (ForceBalance paper, TIP3P and TIP4P water as examples)
  2.    J. Phys. Chem. B, 2013, 117 (34), pp 9956–9972 (iAMOEBA paper)
  3.    J. Phys. Chem. B, 2015, 119 (29), pp 9423–9437 (AMOEBA14 paper)

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

ForceBalance Installation

It is easy to install FB through conda tool (either Anaconda or Miniconda). For how to install conda, please go to anaconda download page (https://www.anaconda.com/products/individual).

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

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

Now you should be able to run ForceBalance jobs. In order to 

ForceBalance input files

To take amoeba water parameterization using tinker as an example, the following files are necessary to successfully run FB. 

.
├── example.in
├── forcefield
│   └── water.prm
└── targets
    ├── DimerMin
    ├── Interactions_CCSDT
    ├── Interactions_MP2
    ├── Liquid
    ├── Monomer_Moments
    ├── Monomer_Vibration
    ├── cluster-02
    ├── cluster-03

Inside the Liquid target are the input files for tinker (.key and .xyz) and experimental data (data.csv)

 Liquid/
├── data.csv
├── gas.key
├── gas.xyz
├── liquid.key
└── liquid.xyz

A cluster folder typically contains the xyz files, interactions.key and interactions.txt, which defines the QM reference and how you calculate the interaction energy for AMOEBA.

Interactions_CCSDT/
├── 01-Prism.xyz
├── 02-Cage.xyz
├── 03-Bag.xyz
├── 04-Cyclic-Chair.xyz
├── 05-Book-1.xyz
├── 06-Book-2.xyz
├── 07-Cyclic-Boat-1.xyz
├── 08-Cyclic-Boat-2.xyz
├── interactions.key
├── interactions.txt
├── monomer_exp.xyz
├── monomer_mp2.xyz
├── monomer_opt.xyz

After you setup the above files, you should be able to run ForceBalance using the simple command:

ForceBalance example.in

If ForceBalance jobs crash, check the error message and modify your setting.   

 

Customization for AMOEBA+ force field

1. Backup original FB source files

<code> export condaHOME = /home/liuchw/anaconda3/envs/FB17/lib/python3.7/site-packages/forcebalance
  cp $condaHOME/binding.py $condaHOME/binding.py_back
  cp $condaHOME/liquid.py $condaHOME/liquid.py_back
  cp $condaHOME/tinkerio.py $condaHOME/tinkerio.py_back
  cp $condaHOME/parser.py $condaHOME/parser.py_back
  cp $condaHOME/data/npt.py $condaHOME/data/npt.py_back</code>

2. Download modified files and copy them to the anaconda lib directory

<code>  git clone git@github.com:leucinw/Software-mod.git modcode
</code><code>  export modfileHOME=/home/liuchw/modcode/forcebalance-1.7.5
  cp $modfileHOME/binding.py $condaHOME/binding.py
  cp $modfileHOME/liquid.py  $condaHOME/liquid.py
  cp $modfileHOME/tinkerio.py $condaHOME/tinkerio.py
  cp $modfileHOME/parser.py $condaHOME/parser.py
  cp $modfileHOME/data/npt.py $condaHOME/data/npt.py</code>

 

The above customization mostly involves supports for AMOEBA+ keywords and parallelization of the serial jobs in:

  • Tinker binding energy calculations (minimize and analyze)
  • Tinker post-MD analyze jobs
  • Tinker/Tinker-OpenMM dynamic jobs