[gmx-users] pulling of ligand
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.
Dr.Panjwani Center for Molecular Medicine and
International Center for Chemical and
University of Karachi, Karachi-75720, Pakistan.
Email:wadoodbiochemist at hotmail.com
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