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Welcome to the potfit wiki
potfit is a free implementation of the force-matching algorithm to generate effective potentials from ab-initio reference data.
Features
- Fit empirical potentials for molecular dynamics with the force-matching algorithm
- Tabulated or analytic potentials are available
- These interactions are currently supported:
- pair potentials
- angular pair potentials (plain or with coulomb)
- EAM and two-band EAM
- ADP
- electrostatics (coulomb and dipole interactions)
- MEAM
- Stillinger-Weber
- Tersoff and modified Tersoff
- OpenKIM models (in development)
Requirements
potfit is provided as C source code which requires the following:
- a Python runtime for the potfit build system
- a C99 compliant compiler (tested with GCC, Clang, and ICC)
- one of the following LAPACK implementations:
- Intel MKL
- Accelerate Framework on Mac OS
- an MPI implementation for parallel execution (tested with OpenMPI)
start.1536677600.txt.gz ยท Last modified: 2018/09/11 16:53 by daniel