AW: how to get cell vectors in tcl forces script

From: Norman Geist (
Date: Wed Mar 12 2014 - 02:29:43 CDT



I was also searching for such a command, but the only way you are currently
able to do it, seems to be using the “output” command to write a set of
restarts and read the box info out of the xsc file. No idea if this is also
possible within TclForces, but its working from jobscript context. Also,
just to mention it, the only way currently to “set” the box during
simulation is by loading dcd frames with the “coorfile” command.


Norman Geist.


Von: [] Im Auftrag
von Thomas Evangelidis
Gesendet: Dienstag, 11. März 2014 21:14
An: namd-l
Betreff: namd-l: how to get cell vectors in tcl forces script


Dear NAMD community,

Is it possible to get the current unit cell vectors on the fly from within a
tcl forces script?

Thomas Evangelidis
PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
157 71 Athens

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