RE: selectively write atom coordinates on-the-fly

From: Brian R Novak (bnovak1_at_lsu.edu)
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.

Brian

-----Original Message-----
From: owner-namd-l_at_ks.uiuc.edu 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
file(.mdp).

regards
vasu

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