MD stops when COM or atom reaches a distance

From: Shahid Qamar (
Date: Fri Jul 01 2005 - 11:34:39 CDT

This is my 2nd msg and I hope I will get some reply this time,
I want to run a MD simulation of my system in such a way that when residue X
or COM of residue X reaches a distance of 0.1A or -0.1A from its initial
position then the simulation stops.

I dont want my residue to move more then 0.1 A during simulation. In fact I
am trying to find out how long it will take for residue X to move 0.1A in
any direction during MD. So I want simulation terminate automaticaly when
the residue X moves a distance of 0.1A along reaction coordinat. I dont want
anty pulling simulations but just want to run MD.

If someone want to share his/her script or idea then It will be appreciated.



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