Adk44: Created page with "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), i..."

2019-05-10T17:20:32Z

Created page with "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), i..."

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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.
* [http://ambermd.org/formats.html 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

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Amberinterface - Revision history

Adk44: Created page with "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), i..."