How MD stopes at a specific distance?

From: Shahid Qamar (qamar13_at_hotmail.com)
Date: Thu Jun 30 2005 - 12:41:54 CDT

Hi All,
I am trying to run MD(trijectory)on a system where I want to tell a residue
that during MD simulation dont go more than 1A on reaction coordinat and
stop trijectory whenever it reaches at 1A distance from the initial
position. For example if my residue is at 3A at the start then I want the
trijectory to stop whenever this residue reaches at 2 A 0r 4A.

Its like
                                                         Start MD
       (stop
MD)2A<------------------------3A---------------------------->4A(stop MD)

My residue is free to move on a reaction coordinate upto a small distance
but my trijectory should stop at 2A and 3A.

Any idea or script or any suggestion will be appreciated.

Thanks

Regards,

Shahid

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