anabiman Goto Github PK

architect

Architect is a Jekyll theme for GitHub Pages

bibliography

My thesis bib

cmake-modules

CMake modules for some scientific libraries

cookiecutter-mmschema

Python-centric Cookiecutter for MMSchema translators

covid

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dms

Deductive Multiscale Simulator

easyloggingpp

Single header only C++ logging library. It is extremely light-weight, robust, fast performing, thread and type safe and consists of many built-in features. It provides ability to write logs in your own customized format. It also provide support for logging your classes, third-party libraries, STL and third-party containers etc.

finite-volume

AUB Projects + Codes

gromacs-5.1

Gromacs with modified kernel

gromacs-top

hdf5-json

Specification and tools for representing HDF5 in JSON

hugo-refresh

lammps

Public development project of the LAMMPS MD software package

lammps-rxn

liggghts-public

official release of the LIGGGHTS® DEM software, by DCS Computing GmbH

maya-crystals

Python Script to generate bcc, fcc, sc and diamond lattices in Autodesk Maya

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mmic_cg

Strategy MMIC for coarse-graining

mmic_md_gmx

mmic_optim_gmx

MMIC for energy optimization using gmx

mmtools

Some collected tools for molecular simulation pipelines

msibi

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

msr

Microstate Sparse Reconstruction (MSR): a backmapping method that recovers all-atom structures from reduced/coarse-grained variables

nglview

notes

Personal Notes

openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

parmed

Parameter/topology editor and molecular simulator

pdbxyz-xyzpdb

Scripts to convert from PDB to XYZ and vice versa, without using the existing TINKER programs for conversion.

petsc4py