RE: selectively write atom coordinates on-the-fly

From: Brian R Novak (
Date: Thu May 21 2009 - 12:44:33 CDT

You could write coordinates to a text file within a tcl forces script, but I don't think there is a simpler way to do it.


-----Original Message-----
From: on behalf of Vasudevan V
Sent: Thu 5/21/2009 11:29 AM
To: namd-l
Subject: namd-l: selectively write atom coordinates on-the-fly
Hello All,

I was wondering if it is possible to selectively write the coordinates of
certain groups while running a simulation.
For example if i want to write only the protein coordinates to the dcd and
not the water coordinates.

In gromacs you can do that by selecting the xtcgroups in the run parameters


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