[gmx-users] Reg: MDS of docked comples

Rohit Farmer rohit.farmer at gmail.com
Tue Feb 16 09:32:32 CET 2010

Hi there ... i am new to GROMACS ... however i am able to do mds of
simple protein structures under default configurations ... now i want
to simulate docked complexes .. the docking is done using autodock
.... in order to see the hydrogen bond variations between the ligand
and the active site lining residues.... but for this i don't have any
protocol ... therefore if anyone can suggest me a standard protocol
for simulating docked compexes along with the mdp files ... then
please do suggest ...



Rohit Farmer
M.Tech Bioinformatics
Department of Computational Biology and Bioinformatics
Jacob School of Biengineering and Biotechnology
Sam Higginbottom Institute of Agriculture, Technology and Sciences
(Formerly known as Allahabad Agricultural Institute - Deemed University)
Allahabad, UP, INDIA - 211 007
Ph. No. 9839845093, 9415261403
e-Mail rohit.farmer at gmail.com
Blog http://rohitsspace.blogspot.com

More information about the gromacs.org_gmx-users mailing list