[gmx-users] reg pull code for protein ligand interaction

Justin A. Lemkul jalemkul at vt.edu
Mon May 16 13:49:34 CEST 2011

vidhya sankar wrote:
> Dear justin,
>                           Thank you for your reply,
>                                                                can i  
> use pull code of  umberla pullings
>  in Protein ligand interaction.
>  otherwise   is it possible to  use pull code for chain pulling ?.


>  i need to implement pull code for a ligand of  a protein
> because your manual pull code is applied only to peptide chain pulling.

Just because a tutorial does one thing doesn't mean you can't use the principle 
in other systems.  There are plenty of examples of protein-ligand umbrella 
sampling in the literature.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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