56 skills found · Page 1 of 2
crest-lab / CrestCREST - A program for the automated exploration of low-energy molecular chemical space.
svats73 / Mdmlmdml: Deep Learning for Molecular Simulations
NNairIITK / Enhanced Sampling Methods TutorialsTutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
spiwokv / MetadynminerPackage for reading, analysis and visualization of metadynamics HILLS
craabreu / UfedmmUnified Free Energy Dynamics (UFED) simulations with OpenMM
limresgrp / FMAP V1Codes to use funnel-metadynamics and funnel metadynamics automated protocol
msultan / Vde MetadynamicsEnhanced protein mutational sampling using time-lagged variational autoencoders
amirhajibabaei / AutoForceSparse Gaussian Process Potentials
msultan / SML CVUsing supervised machine learning to build collective variables for accelerated sampling
sbhakat / AF Cryptic PocketCryptic pocket prediction using AlphaFold 2
Yangxinsix / Painn SliThis is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces"
weitse-hsu / Enhanced Sampling TutorialsA repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
Jan8be / Metadynminer.pyPython package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package for R.
hsulab / Accelerate MetadynamicsAccelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
RedesignScience / CvpackUseful Collective Variables for OpenMM
msultan / Tf MetadynamicsUsing neural networks for enhanced sampling in computational biophysics
MDIL-SNU / G MetaDMetadynamics code on the G-space.
dlukauskis / Funnel MakerFunnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
invemichele / OpesRethinking Metadynamics: From Bias Potentials to Probability Distributions
choderalab / Kinase MetadynamicsTo run metadynamics simulations using openMM (based on Peter Eastman's script)
