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.
From: owner-namd-l_at_ks.uiuc.edu on behalf of Vasudevan V
Sent: Thu 5/21/2009 11:29 AM
Subject: namd-l: selectively write atom coordinates on-the-fly
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
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:52:50 CST