AMBER Archive (2008)

Subject: Re: AMBER: SMD pulling velocity

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Tue Jun 10 2008 - 09:22:48 CDT

> In the steered MD, the pulling is carried out at constant velocity is this
> deduced straightforward from the reaction distance and the simulation time

That is basically true. In the general case,

   pulling speed = ( r2a - r2 ) / nstlim

Gustavo.
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