[MMTK] Implementing Gradients and Force Constants for a Molecular Force Field

bfaucher at ualberta.ca bfaucher at ualberta.ca
Mon May 17 14:17:50 UTC 2010


Yes, there were two errors in my last post, sorry. The atom positions  
were not being reset and the gradient data was being reset  
prematurely: "gradients = ParticleVector(self.universe)" needs to be  
moved outside of the For loops. I had made these changes to the code  
without updating the draft e-mail. Anyway, I'm now successfully  
running minimization and mode calculations, and having a lot of fun.

Thanks again
Bryan Faucher



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