Re: SMD force (fwd)

From: Fangqiang Zhu (
Date: Tue Jan 06 2004 - 17:14:56 CST


> It is not clear to me what exactly does "current force applied to the
> center of mass" means:
> a. force due to dragging of the atoms with velocity v via a harmonical
> constraint k
> b. force due to the interaction with the surroundings
> c. both dragging force and interaction with the surroundings

The answer is a.

> I want to use the information in the output to calculate only the
> component due to the interaction between the restrained atoms and the
> surroundings.

Currently the only way to get the force on an atom arising from other
atoms (in your word, the surroundings) in the simulation is to use the Tcl
command "loadtotalforces". Please read the manual carefully for its


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:17 CST