RE: extracting info from output files

From: Zumot, Elia Nabil (enz1_at_pitt.edu)
Date: Tue Sep 22 2009 - 16:22:40 CDT

Hi,

Go to Mouse > Label > Dihedrals
After selecting the angle go to Graphics > Labels
Highlight the dihedral angle in the list under "dihedrals" then Graph > Graph or Save

Elia

________________________________
From: owner-namd-l_at_ks.uiuc.edu [owner-namd-l_at_ks.uiuc.edu] On Behalf Of Rajiv Abhyankar [rajiv.abhyankar_at_gmail.com]
Sent: Tuesday, September 22, 2009 2:26 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: extracting info from output files

Hello all, I have been using the NAMD software for running SMD simulations. Once I run the simulation, the program generates 4 files - .xsc , .coor , .dcd and .vel right? Suppose I want to follow a particular dihedral angle through the simulation. When the simulation is running I know how to do this using the Tcl script. But is there a way in which I can extract that information or any other such information ( like bond lengths, etc.) after the simulation is finished? I was thinking on the lines of writing the TclForces script inside the coorfile command but that does not seem to work.Could you please help me out with this? Rajiv Abhyankar

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