| Author: | John Pederson |
|---|---|
| Author Email: | [email protected] |
| Project: | qmmm-pme |
| Date Written: | August 27, 2022 |
| Last Date Modified: | October 2, 2023 |
This package implements dynamics for the both QM/MM and for the QM/MM/PME method described by John Pederson and Professor Jesse McDaniel:
DOI: 10.1063/5.0087386
This software depends on a modified fork of openmm and a modified fork of psi4. These modified repositories must be compiled from source.
The modified openmm requires the following dependencies:
- cython
- doxygen
- swig
The modified psi4 requires the following dependencies:
- gcc>=4.9
- gau2grid
- pint
- pydantic
- libxc
- numpy>=1.19.2
If you are performing calculations on large molecules, we also recommend installing the excellent dftd3 repository developed by the Grimme lab.
Once the modified psi4 and openmm repositories are built, the qmmm-pme repository may be cloned.:
git clone https://github.com/johnppederson/qmmm-pme
The repository must then be pip installed.:
cd qmmm-pme python -m pip install ./
John Hymel
Shahriar Khan
Jesse McDaniel
John Pederson