The Effective Fragment Potential method

LIBEFP is a full implementation of the Effective Fragment Potential (EFP) method (EFP can be viewed as an advanced first-principles-based force-field, see Kaliman et al., JCC, 2013). LIBEFP facilitates extension of unique electronic structure methodologies designed for accurate simulations in the gas phase to condensed phases via QM/EFP. LIBEFP is designed to give developers of quantum chemistry software an easy way to add EFP support to their favourite package.

EFPMD molecular simulation package

EFPMD is a molecular simulation package based on LIBEFP. Its main features include:

EFPMD is an excellent tool for high-accuracy modeling of solid state and liquid molecular systems. With EFPMD we were able to perform geometry optimization of systems containing hundreds of thousands of atoms and nanosecond-scale molecular dynamics of systems containing thousands of atoms.

EFPMD is a part of LIBEFP distribution and is compiled by default when you build LIBEFP. See README file for more information on how to use the package.


Download version 1.3.0 (2015-04-10).

Latest development version of code can be viewed online here. To clone it use:

git clone git://
LIBEFP is used by the following software packages
Parallel scalability of LIBEFP

Benchmarks were performed using EFPMD program on SDSC Gordon supercomputer. Four OpenMP threads per MPI process where used in all runs. Speedup is relative to 1 compute process with 4 threads.