Amber Usage

Amber is a package of molecular simulations programs and associated molecular mechanics force fields used for the simulations of biomolecules. The current version is Amber14 built with the new AmberTools15 which we are calling amber15, to distinguish it with the previous installation of Amber14 with AmberTools14 which we called amber14.

The amber website, http://ambermd.org, includes program descriptions, manuals, FAQ, as well as tutorials to get started with amber. In addition there is an Amber Mail Reflector that you can subscribe to that is a useful forum for the discussion of the use of the software.

Beginning users are strongly encouraged to go through the AMBER tutorials that come with each distribution. They can also be easily accessed at http://ambermd.org/tutorials

There is now a single build that runs on all clusters.  Both serial and MPI versions exist for the cpptraj, mdgx, MMPBSA.py,sander, sander.LES, pmemd and pmemd.amoeba programs.

  • Version: Amber15
  • Machine: all clusters
  • Location:  /uufs/chpc.utah.edu/sys/installdir/amber/amber15 

For information on earlier versions, please contact CHPCat issues@chpc.utah.edu

To Use:

For the latest version

module load intel impi amber

 

 If using antchamber you can then

antechamber 

To get listing of usage options use: antechamber -h


If usiong xleap:

xleap


For xleap: once started using the command xleap, entering 'help' gives all commands and 'help <command>' gives a description of the usage of that command. Note that you must make sure that NumLock is not on for the pulldown menus in xleap to properly work.

A sample script that can be adapted to run amber:  /uufs/chpc.utah.edu/sys/installdir/amber/etc/rnamber15.slurm 

 

For help  please contact CHPC at issues@chpc.utah.edu.