Script for MD in a loop?

From: Shahid Qamar (
Date: Fri Jun 10 2005 - 10:05:34 CDT

Hello Folks,
I have a polymer and want to stretch it for a certian lenght. I have to
stretch the polymer for 6 A by applying a constant velocity but I want to do
it in many steps rather ina single run.
For example:
First Run: An atom of the Polymer is moved by 0.1 A by applying a constant
force/velocity and stops
2nd run: Ring moves from 0.1A to 0.2A and stope
3rd run: Ring moves from 0.2A to 0.3A
and so on.

I need a TCL script or config file to do it. If I have 20 run then I want
to through 20 simulations on 20 different nodes.
So I need two things
A) How I can define that and SMD atom just moves 0.1A not more then this
and simulation stopes
B) How I can dispalce one atom or COM by 0.1A to go from 0.1A to 0.2 A to
run 2nd simulation
and so on

I am trying to find out the energy landscape by runing this simulations.

Any comment. help or idea in terms of files any script will be appreciated.



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