echarvati
- Postdoctoral researcher at TU Darmstadt 2018-2023: PhD in physical chemistry from Shanghai Jiao Tong University
TU DarmstadtDarmstadt
Pinned Repositories
AIMS_FFOpt
Automatically optimize the parameters for TEAM Force Field
AIMS_Simu
High-throughput Molecular Simulation (HMS) workflow server
AIMS_Tools
A set of tools or wrappers for preparing and running molecular simulations
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
alchemlyb
the simple alchemistry library
CG_GraphMapping
Command
FreeSolv
Experimental and calculated small molecule hydration free energies
MPMDP
Multi purpose molecular dynamics package
pymbar-examples
Examples of applications of pymbar to various problems in simulation and experiment
echarvati's Repositories
echarvati/AIMS_FFOpt
Automatically optimize the parameters for TEAM Force Field
echarvati/AIMS_Simu
High-throughput Molecular Simulation (HMS) workflow server
echarvati/AIMS_Tools
A set of tools or wrappers for preparing and running molecular simulations
echarvati/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
echarvati/alchemlyb
the simple alchemistry library
echarvati/CG_GraphMapping
echarvati/Command
echarvati/FreeSolv
Experimental and calculated small molecule hydration free energies
echarvati/MPMDP
Multi purpose molecular dynamics package
echarvati/pymbar-examples
Examples of applications of pymbar to various problems in simulation and experiment
echarvati/Cremer-Pople-sampling
Sampling of small rings in Cremer-Pople coordinates
echarvati/FE-suite
echarvati/ML-FF
Machine learning from Cremer Pople sampling of the PES of flexible cyclic moities
echarvati/Visc-data-fit