ambertools
There are 16 repositories under ambertools topic.
Valdes-Tresanco-MS/gmx_MMPBSA
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
alanwilter/acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
Amber-MD/pytraj
Python interface of cpptraj
AspirinCode/AlphaPPImd
Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks
yylonly/AmberDocker
Amber docker images for molecular dynamics
crfield18/PhD-scripts
A collection of scripts written for use with different computational biology/chemistry packages throughout my PhD.
aretasg/amber-emm
Python utility script to perform energy minimisation on a small molecule PDB file using AmberTools
kol0760/AMBER_calculate_for_gromacs
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.
John-Kazan/MDGuide
Guide for Molecular dynamics (MD) simulations with AMBER Software on ASU Sol cluster
mackevinbraza/WE-fl-A3B
Collections of files and tools for weighted ensemble simulations of full-length APOBEC3B
mhriitm/mhriitm.github.io
This my personal website
xBFreEnergy/xBFreE
xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs
GoHypernet/Galileo-AmberTools-Framework
Repository for AmberTools Mission framework type in Galileo.
kzinovjev/sqm-am1-dhfr
AM1 specific reaction parameters for DHFR catalyzed reaction in sqm (AmberTools18)