[gmx-users] Constraint Pulling - Oscillating Forces

VENKATESH HARIHARAN vuh105 at psu.edu
Thu Jul 17 17:59:12 CEST 2008


    I am running constraint pulling on a peptide chain.  After the run, the
pull.pdo file outputs the time, along with the force (in kJ/(mol nm)).  The
problem is that the forces are oscillating between almost 1000 pN.  I tried to
reduce the constraint tolerance, but it does not help that much. Any
suggestions on reducing hte oscillations of force?  Thanks.


Venkatesh Hariharan
Pennsylvania State University
Schreyer Honors College
Undergraduate - Bioengineering

"You must be the change you wish to see in the world."
--Mohandas Karamchand Gandhi

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