From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Mon Feb 07 2011 - 06:52:39 CST
I started to use some TCL-Scripting with NAMD for pair interaction energy
To make things more convenient and more generic, I was wondering if it is
possible to get some of these information from the DCD:
1) overall number of coordinate sets (timesteps)
2) write out frequency (dcdfreq)
3) first time step in dcd
4) last time step in dcd
well, 1) could be obtained from 3) and 4) but why the detour if there could be
a direct way ;-)
And if someone could recommend a good TCL and/or NAMD scripting tutorial,
please let me know.
Thanks a lot.
-- Bjoern Olausson Martin-Luther-UniversitÃ¤t Halle-Wittenberg Fachbereich Biochemie/Biotechnologie Kurt-Mothes-Str. 3 06120 Halle/Saale Phone: +49-345-55-24942
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