TclForces clearconfig cancels addforce calls?

From: Niklaus Johner (
Date: Thu Mar 08 2012 - 15:32:39 CST

Hi namd-users,

I had some problems with my tclforce scripts and finally realized that the clearconfig statement not only clears the list of requested atoms but also cancels all the addforce statements that were made at that time step. I am pretty sure of that, as I tested it in simulations of a single atom at 0K. This means for example that in the script from the tutorial (example 4):

no force will be applied at the timstep when the forces are recalculated. If the clearconfig is made before the forces are applied, then it should work fine.

I am not sure whether that behavior is intended or whether it's a bug. Any input form someone knowing the code would be great.



Niklaus Johner
Weill Cornell Medical College
Harel Weinstein Lab
Department of Physiology and Biophysics
1300 York Avenue, Room D-501
New York, NY 10065

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