Subject: Re: CCL:MD Constraints

From: [email-masked] (Hinsen Konrad)
Date: Wed, 19 Oct 94 19:20:56 -0400

Edgardo Garcia writes:

   Is it possible to make a better sampling of
   conformations using MD in which the equations
   or algorithm are not modified but the force
   constants in the model are enlarged ?
   In this way the bonds and angles will
   be forced to stay almost frozen by a pronounced
   potential well ?

That would not help. You would reduce the amplitude of the
oscillations, thereby getting closer to a fixed bond length,
you would at the same time increase the frequency, which
is exactly what you do not want.

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Konrad Hinsen                     | E-Mail: [email-masked]
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