MD stops when COM or atom reaches a distance

From: Shahid Qamar (qamar13_at_hotmail.com)
Date: Fri Jul 01 2005 - 11:34:39 CDT

• Next message: Floris Buelens: "FEP - one long simulation vs many short ones"
• Previous message: floquet_at_icsn.cnrs-gif.fr: "Segmentation fault with two processors"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi,
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.

Thanks

Shahid

• Next message: Floris Buelens: "FEP - one long simulation vs many short ones"
• Previous message: floquet_at_icsn.cnrs-gif.fr: "Segmentation fault with two processors"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:39:39 CST