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

Mark Abraham Mark.Abraham at anu.edu.au
Tue Apr 19 10:25:17 CEST 2011

On 4/19/2011 6:18 PM, Sajad Ahrari wrote:
> 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

The LeAP family of tools belongs to the AmberTools package, not GROMACS. 
Please seek help and documentation there, not here.


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