OFFICIAL: AnteChamber PYthon Parser interfacE
-
Updated
Sep 18, 2024 - Python
OFFICIAL: AnteChamber PYthon Parser interfacE
Python interface of cpptraj
Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks
A collection of scripts written for use with different computational biology/chemistry packages throughout my PhD.
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Guide for Molecular dynamics (MD) simulations with AMBER Software on ASU Sol cluster
xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs
When calculating the protein-ligand complex system, it is necessary to add an appropriate force field to the ligand. One effective method is to use the CGenFF service, but it was found that this function does not support the alkyne/alkene structure, so a script was written to use GAFF to process small molecules.
Collections of files and tools for weighted ensemble simulations of full-length APOBEC3B
Repository for AmberTools Mission framework type in Galileo.
Python utility script to perform energy minimisation on a small molecule PDB file using AmberTools
This my personal website
AM1 specific reaction parameters for DHFR catalyzed reaction in sqm (AmberTools18)
Add a description, image, and links to the ambertools topic page so that developers can more easily learn about it.
To associate your repository with the ambertools topic, visit your repo's landing page and select "manage topics."