AMBER

Description

amber website

AMBER (US), Assisted Model Building with Energy Refinement, is a software package that simulates a family of force fields for the molecular dynamics of biomolecules. Originally developed by Dr. Peter Kollman's group at UCSF, it is maintained via an active collaboration among scientists at several universities including Dr. Adrian Roitberg at UF. * AMBERHOME - Installation Directory

Environment Modules

Run module spider amber to find out what environment modules are available for this application.

Environment Variables

• HPC_AMBER_DIR - Installation Directory
• HPC_AMBER_BIN - Executable Directory
• HPC_AMBER_LIB - Library Directory
• HPC_AMBER_INC - Header + Module File Directory

Additional Usage Information

We currently support amber/24 (with cuda/12.4.1 openmpi/4.1.6 and gcc/12.2.0). Note that the Amber/24 (and Amber in general) is provided to HiPerGator users by the courtesy of Prof. Adrian Roitberg. Amber users are encouraged to register with Amber by downloading FREE version from https://ambermd.org/GetAmber.php. Amber developers appreciate the courtesy.

Categories

chemistry, molecular_dynamics