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[https://bin-cao.github.io/PyWPEM] AI-Driven Structure Refinement of X-ray Diffraction
A workflow for training MACE machine learning potentials using CP2K and LAMMPS
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
Python scripts to convert CGenFF stream files to GROMACS format
PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
Automated framework for QM-region preparation, xTB quantum calculations, and advanced statistical analysis of GROMACS MD trajectories.
This repository provides an automated python code for generating a layer of NGS-1 chromophores on SiO2 (001) surface to simulate classical MD simulations using GROMACS. Slabsize and occupancies can…
Collection of shallow wrappers around popular Neural Network potentials for use with the NNPot interface in the GROMACS molecular simulation toolkit.
A tutorial on free energy simulations using the GROMACS software
Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
Shell and python framework for automated molecular dynamics simulations using GROMACS, with optional SAXS-based trajectory analysis.
A python package for performing GROMACS simulation ensembles
OpenFFGen is a Python-based pipeline that converts .pdb molecular structures into simulation-ready input files for LAMMPS and GROMACS. It leverages the OpenFF to generate consistent and reproducibl…
用Gromacs，快速执行SMD的脚本，用于预测小分子的透膜性
A collection of DFT-MM/MD parametrized boxes of non-water solvents for GROMACS
Modifications to GROMACS 2021.5 to perform MD simulations in the presence of Ultrasounds
This is easy and simply script for build a AuNP without capping/ligand for GROMACS MD simulation.
Atomistic models and GROMACS files for Mn(II) interactions with wood- and straw-derived biochars
Work for calculating DOS for Titan relevant materials using GROMACS and other MD codes
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
Takes log files from GROMACS for runs with replica exchange on and computer the average times for replica zero to complete a round trip
Transfer Li ions from cathode to anode in MD simulations
GPU-accelerated sub-picosecond causal cascade detection in GROMACS molecular dynamics trajectories.
genOMFF: A tool for generating Gromacs files for the OMFF force field
More on how to handle multi-system walkers preparation for metadynamics