19 packages found. Page 1 of 1.

Name Version Votes Popularity? Description Maintainer
avogadroapp 1.90.0-1 1 0.01 An advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. jbarnett
dcdfort 1.0-1 0 0.00 Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories from LAMMPS jbarnett
gromacs-git 2016.r137.g7dffe13-1 1 0.00 A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. Development branch. jbarnett
gromacs-mpi 2016.3-1 3 0.00 versatile package to perform molecular dynamics jbarnett
json-fortran 5.3.0-1 0 0.00 A Fortran 2008 JSON API jbarnett
json-fortran-git r674.b37fb998-1 1 0.00 A Fortran 2008 JSON API jbarnett
lammps-git r13672.f7cbdcf99-1 1 0.39 versatile package to perform molecular dynamics jbarnett
libgmxcpp 5.0.1-1 1 0.00 A library for use in analyzing GROMACS simulation output files jbarnett
libgmxfort 0.5-1 1 0.00 A Fortran library for use in analyzing GROMACS simulation output files jbarnett
openvpn-pia 2017.03.28.12.03.55-1 3 0.52 OpenVPN configuration files for Private Internet Access VPN jbarnett
pia-nm 24-2 4 0.16 Network manager configuration files for Private Internet Access VPN jbarnett
python-pymbar-git r453.dc0fd3f-1 0 0.00 Python implementation of the multistate Bennett acceptance ratio (MBAR) method for estimating expectations and free energy differences. jbarnett
python2-alchemical-analysis 1.0.1-2 1 0.00 An open tool implementing some recommended practices for analyzing alchemical free energy calculations jbarnett
python2-alchemical-analysis-git r42.08d5012-1 1 0.00 An open tool implementing some recommended practices for analyzing alchemical free energy calculations jbarnett
python2-pymbar 3.0.0.beta2-1 1 0.00 Python implementation of the multistate Bennett acceptance ratio (MBAR) method for estimating expectations and free energy differences. jbarnett
python2-pymbar-git r443.0b49250-1 1 0.00 Python implementation of the multistate Bennett acceptance ratio (MBAR) method for estimating expectations and free energy differences. jbarnett
snap-sync 0.4.2-2 3 1.54 Use snapper snapshots to backup to external drive jbarnett
xdrfile 2.1.2-2 2 0.00 Reads/writes compressed trajectory files. jbarnett
xerox-workcentre-5945-5955 5.433.16.0-1 1 0.00 Xerox WorkCentre 5945/5955 printer driver for CUPS jbarnett

19 packages found. Page 1 of 1.