Amberinterface

Need to tidy this page up, but here's the basics.

• The ix array stores all integers in AMBER, x array stores all floats in AMBER (e.g. charges, coordinates, masses), ih array stores all strings in AMBER.
• Topology file definition (variable names correspond to variable names used in the AMBER code).

Info from amberinterface.f:

 ! useful variables in AMBER:
 ! x(:)       array that stores coordinates, velocities, forces
 ! x(lcrd):   start of the coordinate array (dimension: 3*natom, last coordinate: x(lcrd+3*natom-1))
 ! x(lforce): start of the array with forces (FORCES, not gradients! dimension same as above)
 ! x(lvel):   start of the array with velocities (to be used with MD)
 !
 ! ih(m04):   start of array with atomic numbers

• Useful files to look at for definitions are AMBER/src/sander/rdparm.f and AMBER/src/sander/amberinterface.f

Go back to GMIN