science/libefp 1.5.0 DragonFly

Effective fragment potential method in quantum chemistry

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System: DragonFly
Repository: DPorts
Maintainer: [email protected] (as in FreeBSD)
License: BSD2CLAUSE
Categories: science
Package size: 3950.0 KiB, 13134.0 KiB installed

Description

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.

In the other systems

System

Port

Version

DragonFly

science/libefp

1.5.0

FreeBSD

science/libefp

1.8.0

Install

Binary package:

pkg install libefp

From DPorts:

cd /usr/dports/science/libefp && make install clean

Dependencies

No port depends on this one.