Re: AMBER: please let me know if this is correct

From: David A. Case <case.scripps.edu>
Date: Mon, 28 Jul 2003 09:55:28 -0700

On Mon, Jul 28, 2003, Vlad Cojocaru wrote:

> During a simulation with ntt=1 and tautp
> the velocities are scaled proportionally per time step from v to lambda*v
> where
> lambda=1 + (delta)t/2*tautp(T0/T-1) and tautp (from the namelist is
> taken in this equation by sander).
> Please let me know if this is correct or not.

It's close: what is programmed is:

   lambda=sqrt(1 + [(delta)t/tautp](T0/T-1)

since sqrt(1+x) is roughly 1 + x/2, your expression is very nearly the same.

...dac 

-- 
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David A. Case                     |  e-mail:      case.scripps.edu
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Received on Mon Jul 28 2003 - 18:53:00 PDT
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