Pinned Repositories
3CV-code-where-integrating-MTD-cv-
The code reads in cvmdck_mtd files in the order US, TAMD, MTD; after reweighting probability file is created for US and TAMD coordinates only (integrating out MTD coordinates)
Amber_atom_type
Get the Amber_atom_type of a PDB file
anjibabuIITK
Codes_MPI
Simple Programs for Message Passing Interface (MPI) in FORTRAN language
DeePMD-MLP
Tutorial on DeePMD for Exploring Reaction Mechanism
Histogram_Algorithm
HISTOGRAMMING OF DATA
Important_Scripts
Some Useful Codes and Scripts
installation-of-OpenMPI-in-Linux
Follow the steps to install OpenMPI on your Linux
NequIP-MLP
Molecular Dynamics with NeQUIP Machine Learning Potential Package
PLUMED-with-AMBER-and-GROMACS
In this pdf file i have wrote down the important steps for installing of plumed , gromacs nad amber and patching the PLUMED with other MD engines. This may not work for everyone but i believe it will work for most of the persons
rahulumrao's Repositories
rahulumrao/PLUMED-with-AMBER-and-GROMACS
In this pdf file i have wrote down the important steps for installing of plumed , gromacs nad amber and patching the PLUMED with other MD engines. This may not work for everyone but i believe it will work for most of the persons
rahulumrao/Codes_MPI
Simple Programs for Message Passing Interface (MPI) in FORTRAN language
rahulumrao/NequIP-MLP
Molecular Dynamics with NeQUIP Machine Learning Potential Package
rahulumrao/3CV-code-where-integrating-MTD-cv-
The code reads in cvmdck_mtd files in the order US, TAMD, MTD; after reweighting probability file is created for US and TAMD coordinates only (integrating out MTD coordinates)
rahulumrao/Amber_atom_type
Get the Amber_atom_type of a PDB file
rahulumrao/anjibabuIITK
rahulumrao/DeePMD-MLP
Tutorial on DeePMD for Exploring Reaction Mechanism
rahulumrao/Histogram_Algorithm
HISTOGRAMMING OF DATA
rahulumrao/Important_Scripts
Some Useful Codes and Scripts
rahulumrao/installation-of-OpenMPI-in-Linux
Follow the steps to install OpenMPI on your Linux
rahulumrao/integration-method
Integration methods for solving equation of motion
rahulumrao/Lennard_Jones_MD
Lennard-Jones Molecular Dynamics
rahulumrao/Matplotlib_pyplot_script
rahulumrao/MD-code-for-double-well-potential_Python
rahulumrao/My_Resume
My Resume
rahulumrao/Probability-Analysis-TASS
A General Program for WS-TASS to Unbias Probability
rahulumrao/Quantum-Espresso-coordinates-extract
Extract coordinates from Quantum Espresso relax run
rahulumrao/Quantum-Espresso-NEB-input
FORTRAN program to help create coordinate description of NEB input for Quantum Espresso
rahulumrao/rahulumrao
rahulumrao/rahulweb.github.io
rahulumrao/Reweighing-CPMD-TASS
rahulumrao/Reweighing-TASS-1.1
Reweight TASS based biased simulation from CPMD and PLUMED
rahulumrao/Reweighing-TASS-1.2
Reweight FES from TASS simulation
rahulumrao/Reweighting-QM-MM-TASS
A very General Code to Unbias the Probability Distribution from TASS Simulation in 1D and 2D along any set of CV
rahulumrao/TASS-code-for-1-CV