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#14493 05/25/07 06:08 PM
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K
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then the CHARMM scripts are done with a program language only for CHARMM?
exists some tutorial to learn this?

Last edited by KdeFuego; 05/25/07 06:10 PM.
KdeFuego #14494 05/25/07 06:41 PM
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rmv Online Content
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Most of the scripts in this 'Script Archive' forum are working examples of CHARMM input scripts that experienced users have written (and tested) by hand. There are a few CHARMM tutorials on the web which can help people learn to do this for themselves, but learning to use CHARMM effectively is a process of many months. It is fairly difficult to do w/o some guidance from either an experienced CHARMM user, or at least someone very familiar with the practices and pitfalls of molecular simulation.

rmv #14495 06/07/07 08:58 PM
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exists some way to make a cycle in CHARMM scripts?.

like in programming are "for, while, do-while" cycles.

KdeFuego #14496 06/07/07 09:06 PM
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Yes, via the LABEL, GOTO and IF commands (miscom.doc); there are examples in the Script Archive, but a brief summary outline follows--

set k 1
label loop1
:
(some CHARMM commands)
:
incr k by 1
if k le 100 goto loop1

The SET and INCRrement commands are also described in miscom.doc


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