[gmx-users] pulling of ligand

abdul wadood wadoodbiochemist at hotmail.com
Fri Aug 13 09:06:01 CEST 2010

Dear GMX user
I am working on enzyme ligand complex and want to calculate pmf of the complex.
I have successfully energy minimized and equilibrated the system.
But when I pull the ligand from the complex using the md_pull.mdp file then instead of ligand the protein is come out of the system.
I have tried my best to solve the problem but not succeed.
In the md_pull.mdp file I have given 1 for ligand and 0 for protein.
If you kindly help me in this respect I will be very thankful to you.
And your help will be highly appreciated.


Abdul Wadood, 
Research Scholar, 
Dr.Panjwani Center for Molecular Medicine and 
Drug Research, 
International Center for Chemical and 
Biological Science, 
University of Karachi, Karachi-75720, Pakistan. 
Email:wadoodbiochemist at hotmail.com 

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