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 1.4.1 (09-Dec-2016).

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

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

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