Re: external forces

From: Jim Phillips (
Date: Wed Apr 13 2011 - 09:47:03 CDT

Constant forces are included in the force output, so I'm guessing that the
constant forces you apply are much smaller than the internal forces of the
simulation so they do not stand out. If you use binary output and compare
the forces of the first step of the simulation with and without your
constant forces the different should correspond to your added forces.


On Mon, 4 Apr 2011, Matteo Rotter wrote:

> Dear all,
> I am attempting to add external calculated forces to a md simulation
> performed by namd. I am using the last version of namd (2.8b1).
> The question is:
> The constant forces command is the correct way to add external calculated
> forces? When i add this external forces i can't see any difference in the
> output provided by command "output onlyforces ./myfile". A long simulation
> shows a difference in rmsd between a normal run and a run adding
> constantForce but I still have the doubt if the forces are added or replaced.
> Probably better results could be obtained using "extForces" command?
> Thanks and regards,
> matteo.
> ----------------------------------------------------------------------
> SEMEL (SErvizio di Messaging ELettronico) - CSIT -Universita' di Udine

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:07 CST