Hi Rolf, hi Angel,
using trajectories brings up some problems:
1) I have to use files (?)
2) What kind of filetypes have I to use or are supported.
3) When possible, how can I define several models in a single XYZ file.
(Syntax)
4) The APPEND command seams not to work:
file ERROR: java.io.FileNotFoundException:
U:\Promotion\Sources\MFDPeptide\TRAJECTORY (Das System kann die
angegebene Datei nicht finden)
eval ERROR: java.io.FileNotFoundException:
U:\Promotion\Sources\MFDPeptide\TRAJECTORY (Das System kann die
angegebene Datei nicht finden)
----
load append "TRAJECTORY" >> "d:/temp/test.xyz" <<
Kind regards,
Andreas
Am 26.07.2012 13:36, schrieb Angel Herráez:
> Hi Andreas,
>
> 1) Have you tried to use the TRAJECTORY option of load? (That only works
> if all your models have the same atoms and bonds, but the memory and
> speed improvements are large) Not sure if/how it may be combined with
> DATA.
>
> 2) following Rolf's comment, ZAP may be used to delete models, and I think
> that way it does release the memory used.
> http://chemapps.stolaf.edu/jmol/docs/#zap
>
>
>
>
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