| Author: | John Pederson |
|---|---|
| Author Email: | jpederson6@gatech.edu |
| Project: | QM_MM |
| Date Written: | March 28, 2022 |
| Last Date Modified: | April 11, 2022 |
This package implements single-point energy calculations for the QM/MM/PME method described by John Pederson and Professor Jesse McDaniel:
DOI:10.1063/5.00xxxxx
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=0.29.17
- doxygen=1.8.18
- swig=3.0.12
The modified psi4 requires the following dependencies:
- gcc>=4.9
- gau2grid=1.3.1
- pint=0.9 or 0.11
- pydantic=1.5.1
- libxc=4.3.4
- numpy>=1.19.2
The QM/MM repository requires the following additional dependencies:
- lxml>=4.5.0
- scipy>=1.4.1
Once the modified psi4 and openmm repositories are built, the QM_MM repository may be cloned. No source requires compilation.
Any python run file should include this directory in its path in order to use this software. An anaconda environment should point towards the modified openmm and psi4 repositories. Required input files include PDB, topology XML, and forcefield XML for the OpenMM interface. All other options may be passed as options in the instantiation of the MMSubsystem, QMSubsystem, and QMMMSystem objects.
The documentation for this project can be found here!
Jesse McDaniel
John Pederson