[gmx-users] Potential of mean force
wadoodbiochemist at hotmail.com
Tue Jul 20 14:17:58 CEST 2010
Dear gmx user
First of all I am very thankful to all of you in helping me in the running of normal simulation using gromacs.
Now, I want to calculate pmf for enzyme ligand complex. I search for correct direction but not found anywhere.
There is tutorial on the gromacs website but it is for peptide peptide complex. Now, I dont understand how to specify the reference group to pull the ligand.
The complex structure is attached.
Any kind of help in this regard 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
The New Busy think 9 to 5 is a cute idea. Combine multiple calendars with Hotmail.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users