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[lammps-users] Angle Harmonic Gradients question
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[lammps-users] Angle Harmonic Gradients question


From: Matthew Wander <mcfwander@...24...>
Date: Tue, 17 Oct 2017 09:32:51 -0400

I have a question about lines 115-120 of angle_harmonic.cpp. I would have thought the gradients would have been a series of cross products of the bond vectors: r12 x (r32 x r12) appropriately normalized multiplied by the force constants etc. . However this is something very different. I tried checking the manual for a reference but there was none. What is going on here? 

thanks
matthew