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

bfaucher at ualberta.ca bfaucher at ualberta.ca
Wed May 12 22:56:19 UTC 2010


Hello MMTK mailing list!

I am currently attempting to develop an MMTK force field which  
implements iOpenShell's library of Potential Energy Surfaces  
(http://iopenshell.usc.edu/downloads/ezpes/). By editing the included  
Harmonic Oscillator example I've been able to develop an ff that  
returns a proper EnergyTerm, but I'm having some trouble getting the  
derivatives into the right places. Would someone mind walking me  
through my "if do_gradients" block?

Thanks!
Bryan Faucher @ University of Alberta



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