SMD and torque application

From: George Patargias (gpat_at_bioacademy.gr)
Date: Sun Feb 03 2013 - 14:42:09 CST

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Hello

I just wanted to ask how can one apply a torque to a center of mass of a
group of atoms using the SMD module of NAMD.

Do we have to define of the rotConstraints, rotConsAxis, rotConsPivot and
rotConsVel options in the NAMD configuration file plus the SMD options?

I noticed that in this link http://www.ks.uiuc.edu/Research/f1atpase/

it is mentioned "We use steered molecular dynamics (SMD) simulations to
apply a torque to F1..."

Thanks.

George

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