Re: Torque aplication with SMD

From: JC Gumbart (
Date: Sun Jul 23 2006 - 20:02:31 CDT

There are rotating constraints built into namd (above SMD in the
manual). If this is not sufficient for your purposes, you may have
to resort to coding it using tclForces unfortunately.

On Jul 23, 2006, at 11:38 AM, pedro mansilla wrote:

> Hi all, i am having some problems when i try to use the SMD tool to
> force a torque induced rotation in the isolated N-helix of the
> gamma subunit in ATPase. I would like to know if there is some
> way to implement a rotative potential to rotate the atoms that i
> want to move and perform a simulation. I have seen that SMD is not
> able to apply torques but only forces in a single direction.
> Thanks in advance
> Pedro M.
> Mechanical Engineering Department
> Multiscale Modeling and Simulation Group.
> National Engineering University-Peru

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