Hi Roberto,
Amber uses the Leap Frog algorithm for integration. See Leach "Molecular
Modelling: Principles and Applications" or other similar text books.
Ross
/\
\/
|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk <
http://www.rosswalker.co.uk/> | PGP Key
available on request |
Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.
_____
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf Of
Roberto Veiga
Sent: Wednesday, June 20, 2007 11:56
To: amber.scripps.edu
Subject: AMBER: Algorithm for integration of equations of motion
Hi all:
I need an information to put in my thesis (I used Amber to carry out the
calculations): which is the algorithm used to integrate the equations of
motion?
Regards,
Roberto
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Jun 24 2007 - 06:07:14 PDT