Constant Force SMD Question

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Mon Feb 25 2019 - 12:25:34 CST

When using constant force steered molecular dynamics, let's say I use 0.5 kcal/mol*ang on a molecule of 20 atoms. In the occupancy column, each atom is given this value, 0.5. Will this apply a 0.5 kcal/mol*ang force (35 pN) to the center-of-mass of the molecule, or am I giving each atom that force, and I am really pulling with 0.5 kcal/mol*ang x 20 atoms, i.e. a force of 700, pN on the center-of-mass of the molecule?

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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