RE: About Restart

From: Michel Espinoza-Fonseca (
Date: Thu May 05 2005 - 21:50:29 CDT

Are you sure that you’re employing the correct psf file??



From: [] On Behalf Of Boyang Wang
Sent: Thursday, May 05, 2005 6:51 PM
Subject: namd-l: About Restart


Hi all. I saved the output of a simulation by output.coor and output.vel.

      I rewrote the restart configuration file like


" coordinates output.coor


  velocities output.vel"


And I ran the configuration file as to restart from the last output.coor and output.vel condition.


    But namd said that "atoms in the pdb file and psf file are not the same!"

    Has anyone done this before and any experience?

    Thanks for your time and consideration!



Univ Illinois , Chicago



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