AMBER

Software Code: 

AMBER

Version: 
Amber16-mpi, Amber16-gpu-mpi, Amber18-gpu-mpi
Description: 

"Amber" refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules (which are in the public domain, and are used in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos

Compilation Notes: 

Compiled using Intel compiler and its MKL math libraries (Parallel Studio 2017). Serial, parallel (INTELMPI), and cuda (8.0) versions are available. AmberTools is distributed in source code format, and must be compiled in order to be used. You will need C, C++ and Fortran90 compilers.

Load the Module – Example: 
module load amber/16-cuda-mpi module load amber/16-gen module load amber/18-gen
Research Area: 
BiologyChemistryMaterial SciencePhysics
Additional License Details: 

UNT (site) proprietary

Please contact hpc-admin@unt.edu for access to Amber

Citation Information: 

When citing Amber14 or AmberTools15 please use the following: D.A. Case, J.T. Berryman, R.M. Betz, D.S. Cerutti, T.E. Cheatham, III, T.A. Darden, R.E. Duke, T.J. Giese, H. Gohlke, A.W. Goetz, N. Homeyer, S. Izadi, P. Janowski, J. Kaus, A. Kovalenko, T.S. Lee, S. LeGrand, P. Li, T. Luchko, R. Luo, B. Madej, K.M. Merz, G. Monard, P. Needham, H. Nguyen, H.T. Nguyen, I. Omelyan, A. Onufriev, D.R. Roe, A. Roitberg, R. Salomon-Ferrer, C.L. Simmerling, W. Smith, J. Swails, R.C. Walker, J. Wang, R.M. Wolf, X. Wu, D.M. York and P.A. Kollman (2015), AMBER 2015, University of California, San Francisco.