dhimanray Goto Github PK

andricioaeigroup.github.io

Official website for RECON - The R Epidemics CONsortium

bgle

Simulation code for the generalized Langevin equation

covid

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

covid-19-correlation-work

covid-variant-antibody

dctmd

dissipation corrected targeted molecular dynamics

dna-hg-ff

dna-rna-hoogsteen-meta-eabf-and-msm

drug-computing

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

dtaidistance

Time series distances: Dynamic Time Warping (fast DTW implementation in C)

dtw_path_classification

enzyme_kinetics_opes_flooding

gitworkshop

hlda-metadynamics-hsp90

install_guide_plumed_with_pytorch_gromacs

langevin_t_boost

Includes C++ code to run Markovian Langevin equations in units compatible with the dcTMD correction scripts available at www.moldyn.uni-freiburg.de/software/software.html. In addition, a jupyter notebook can be found which estimates the error of rates at 300 K from T-boosting calculations.

memtools

A python package for the extraction of memory kernels from time series

miscellaneous

molecool

A sample repository from MolSSI bootcamp 2020

mwem

Markovian Weighted Ensemble Milestoning

opes-flooding

periodic-table

plumed-westpa

plumed_pytorch_tutorial

quasiharmonic-entropy

sampl7

Challenge details, inputs, and results for the SAMPL7 series of challenges

sampl8

Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges

scmiles

testgit

testgit-new