Output force acting on each atom in the system

From: Yang, Lee Wei (lwy1_at_pitt.edu)
Date: Mon Dec 08 2008 - 09:10:26 CST

Dear all,

There are ways to output energy of all or parts of a molecule using VMD plugins such as NAMDEnergy.
Is there a simple way to output the 'forces' acting on EACH ATOM? (Not forces between interacting parts)

As we know that force = d Energy / d r , which can be derived numerically. However, NAMD should be able to compute forces using 'analytically' derived 1st derivative of forcefield equations whereby the force vectors (x-,y-,z-) on each atom would be computed faster and more precise. Is there a simple way to do that?


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