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esp-fit.pc-mtp / Home
Installation
- Overview of scripts in the repository
- Clone the git repository
- Compile fieldcomp
- Needed additional programs and modules
- Add paths to the PATH variable
Usage
- Perform ab initio ESP calculation of a molecular structure
- MTP optimization of the ESP of one/several molecules
- Transfer MTP parameters between different confomations/molecules
- Prepare CHARMM simulation
- Create 2D pictures of the ESP
- Troubleshooting
References
When using this work, please cite the following papers:
- Kramer, Gedeck, Meuwly, Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence, J. Comp. Chem., Volume 33, Issue 20, pages 1673–1688, July 2012
- Bereau, Kramer, Monnard, Nogueira, Ward, Meuwly, Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations, Accepted in J. Phys. Chem. B
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