FEASST 0.25.18
Overview
Tutorials
Lennard Jones in the canonical ensemble
HPC/SLURM script with checkpointed restarts
Lennard Jones potential test
Isothermal-Isobaric (NPT) ensemble simulation of Lennard-Jones
Multiple Monte Carlo simulations in a single script
Modify a checkpoint file during restarting to run longer
OptPotential with cell lists in a triclinic unit cell
Reference configuration of SPC/E water in non-cuboid domain
Average energy of a bulk SPC/E fluid in the canonical ensemble
NPT ensemble of bulk SPC/E
Lennard Jones Alpha potential test
User defined tabular potentials
Example TwoBodyAlpha potential: Feynman-Hibbs
Example Table with multiple site types
F3C potential test
Make your own custom two body model
Make your own custom analysis
Make your own custom Action
Ideal gas equation of state using grand canonical ensemble transition-matrix Monte Carlo
Grand canonical ensemble transition-matrix Monte Carlo
Analysis of a one-phase (supercritical) simulation
Analysis of a two-phase (phase separated) simulation
Grand Canonical Flat Histogram Simulation of Lennard-Jones
Grand Canonical Flat Histogram Simulation of SPC/E
Grand Canonical Flat Histogram Simulation of RPM
Grand Canonical Flat Histogram Simulation of Hard Spheres.
Grand Canonical Flat Histogram Simulation of Patchy Trimers
Grand Canonical Flat Histogram Simulation of Kern-Frenkel Patches
Grand Canonical Flat Histogram Simulation at low temperature
Grand Canonical Flat Histogram Simulation of EMP2 CO2
Grand Canonical Flat Histogram Simulation of TraPPE alkanes
Efficiency of 1 or 2 bin Grand Canonical Flat Histogram Simulations
Binary Flat Histogram Simulation of SAFT-based MIE CO2 and N2
Transition Matrix Simulation with an input guess of the Macrostate distribution
Interpolation between Flat Histogram simulations
Slab, cylindrical, spherical and mixed confinement
Grand Canonical Flat Histogram Simulation of Lennard-Jones in a simple WCA porous network
Grand Canonical Flat Histogram Simulation of TraPPE CO2 in ZIF8
Simulation of a single freely-jointed chain of 10,000 monomers
Simulation of a single chain
Simulation of a single 20-bead linear chain
Scattering calculations for hard sphere coarse-grained mAb models
Temperature extrapolation of the radius of gyration
Testing angles and branches
Monte Carlo with rigid cluster moves
Compare scattering calculations for hard spheres
Post process scattering calculations from file.
Beta expanded ensemble
Expanded Ensemble Grand Canonical Flat Histogram Simulation of RPM
Second virial coefficient calculation of a Trimer using Mayer-Sampling
Second virial coefficient calculation of TraPPE ethane using Mayer-Sampling
Second virial coefficient calculation of a Kern-Frenkel patch using Mayer-Sampling
Virial coefficients of all-atom mAb domains.
Virial coefficients of 7-bead coarse-grained mAb model.
Virial coefficients of spherocylinders.
Virial coefficients of solids of revolusion.
Virial coefficients of atomistic proteins in implicit solvent
Prefetching Canonical Ensemble Monte Carlo LJ simulation
Prefetching Grand Canonical Ensemble Monte Carlo LJ simulation
Prefetching Isothermal-Isobaric Ensemble Monte Carlo LJ simulation
Prefetching Gibbs Ensemble Monte Carlo LJ simulation
Test of an anisotropic, textured square well potential.
CG simulation of a protein using anisotropic precomputed potentials
Compare standard vs FFTW scattering calculations for hard spheres
Semi-Grand Canonical Flat Histogram Simulation of a binary LJ mixture
Semi-Grand Canonical Flat Histogram Simulation of CO2 and N2
Gibbs Ensemble Simulation of Lennard-Jones
Gibbs Ensemble Simulation of TraPPE alkanes
Gibbs Ensemble Simulation of SAFT-based MIE CO2 and N2
Compare XYZ (ascii) with netCDF
Text file interface
Python and C++ interface
Text Interface
Particle files and units
C++ Interface
Modify FEASST
pyfeasst
Python Interface
Contact
Contributing
Acknowledgement
Citation
FEASST 0.25.18
National Institute of Standards and Technology
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Tutorials
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Test of an anisotropic, textured square well potential.
Test of an anisotropic, textured square well potential.