|Subject:||Re: [ESPResSo] Extracting Values of Quantities Calculated during Simulation|
|Date:||Mon, 19 Nov 2007 12:57:07 +0100|
one way to do, what you want, is to load your configurations as you wrote, and then use the
command for each timestep to store the current particle coordinates within Espresso. When all configurations are loaded (and appended), you can use
to get a tcl list of order Mx3N (where M is the number of configurations that you stored). This list can be analyzed on the tcl level by writing a user-defined function (tcl command proc) to obtain properties that are not hard-coded into Espresso.
Likewise, if you only have one stored configuration,
will return you a 3N list, that you can save to a file in any format you need for an external program.
I hope that helps,
Am 19.11.2007 um 12:44 schrieb Lorenzo Isella:
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