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:
- Single point energy and analytical gradient calculation.
- Geometry optimization using efficient LBFGS optimizer.
- Molecular dynamics in microcanonical (NVE), canonical (NVT), and isobaric-isothermal (NPT) ensembles.
- Seminumerical Hessian and normal mode analysis.
- Simulation of periodic systems.
- Hybrid MPI/OpenMP parallel calculations on computer clusters and supercomputers.
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://github.com/ilyak/libefp.git
- LIBEFP is used in the following software packages:
- PSI4 package.
- Q-Chem commercial software. Interface with various high-level techniques such as Coupled Cluster and Equation of Motion Coupled Cluster methods is implemented.
- NWChem package.
- GAMESS - The General Atomic and Molecular Electronic Structure System.
- EFPMD program (included with LIBEFP distribution).
- 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.
- Copyright (c) 2012-2016 Ilya Kaliman. Distributed under the terms of BSD 2-clause license. See LICENSE file for details.