[gmx-users] how to deal with xleap to simulate a protein-ligand complex?

Sajad Ahrari sajadahrari at yahoo.com
Tue Apr 19 10:18:48 CEST 2011


dear users
in order to simulate a Kinase protein attached with two ligands (MG and ATP in 
particular), i am trying to use amber03 force field with xleap in amber10 (based 
on some relevant litratures). in fact i am going through a tutorial introduced 
by Justin Lemkul, entitled "protein ligand complex", to learn how to do the 
simulation. but i dont know how to deal with xleap. is it some thing like 
"PRODGR", mentioned in the tutorial to deal with the ligand?
all the best!
sajad
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