Developed by Peter Kollman's group at the University of California, San Francisco, AmberMD is a molecular dynamics software suite for biomolecular simulations, using force fields originally created for the AMBER force field. Written in Fortran 90 and C, AmberMD supports Unix-like operating systems and compilers, specializing in biomolecular systems simulations. Discover AmberMD and its AmberMD GitHub.
Force Fields for Biomolecules: Implements a set of force fields for molecular dynamics of biomolecules.
GPU Acceleration: Supports explicit solvent PME and implicit solvent GB simulations, with enhanced speed on NVIDIA GPUs.
Periodic Boundary Conditions: Efficient simulations with PME method for electrostatic interactions and continuum models for van der Waals interactions.
Support for Various Biomolecules: Extensive support for proteins, nucleic acids, small organic molecules, and carbohydrate mimics.
Advanced Simulation Types: Offers QM/MM calculations, constant pH calculations, and various molecular dynamics simulations.
Building Systems: Includes cleaning up protein PDB files and residue naming for AmberMD simulations.
QM/MM Calculations: Features adaptive solvent QM/MM simulations and Born-Oppenheimer molecular dynamics.
Constant pH Simulations: Conducts simulations at constant pH, including pH MD replica exchange.
Molecular Dynamics: Supports protein, enzyme, RNA, DNA, lipid, and membrane protein molecular dynamics.
Trajectory Analysis: Provides extensive tools for trajectory file observation and analysis.
Quantum Dynamics: Engages in path-integral molecular dynamics, CMD, RPMD, and reactive dynamics.
Trajectory Analysis and Postprocessing: Supports energy mapping, RMSD calculation, and hydrogen bond analysis.
Flexible Constraints: Can be based on various types of NMR data for diverse applications.
Explore "AmberMD" Tutorials.
This guide outlines the procedure for conducting a Free Energy Calculation using Amber MD. The necessary files for this case study are conveniently packaged in tutorial3.zip. Additionally, you should obtain (or create) the run_script.sh, a script designed to setup and initiate the simulation inputs.
Volume
line and upload both tutorial3.zip
and run_script.sh
to the working directory (/data
) of your project.Project Directory
is set to /data
(or the mounted volume to entered!).Project Directory
, make sure to apply the changes in the run_script.sh
accordingly.Run Script
field, enter run_script.sh
as the input.Create
to prepare your project environment.For further post-processing, our provided notebooks are available, and for visualization of results, tools such as Paraview, VMD, or others can be utilized.