[AMBER] Freezing atoms in space during a simulation

From: Jonathan Gough <jonathan.d.gough.gmail.com>
Date: Tue, 16 Jun 2015 14:06:30 -0400

Hey All,

This may sound like a weird question...

Is there a way to hold several atoms fixed during a simulation.

Fixed meaning NOT harmonically restrained. We want it such that when the
change in positions are calculated those atoms are excluded. They
themselves can't move, but they are included when calculating the positions
of the other atoms.

We have tried using harmonic restraints (ntr=1 restraint_wt=25 or up to
100) but we get movement.

Any help wold be appreciated,
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Received on Tue Jun 16 2015 - 11:30:02 PDT
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