[gmx-users] TUTORIAL FOR DRUG-ENZYME COMPLEX

[T.A.Wassenaar]

Hi Vlad,

I haven't heard of any tutorial for a covalently bound 
drug enzyme complex. But getting the topology for the new 
part is basically the same as in John's tutorial, and then 
it's just stitching the topologies of the protein and the 
new block together, defining (a) bonds(s), angle(s), 
dihedrals, etc. (don't forget to think about additional 
exclusions). If you have to do this several times over, it 
may be worth defining a building block that can be 
processed by pdb2gmx.
And feel free to write a tutorial once you've managed.

Cheers,

Tsjerk

On Tue, 19 Apr 2005 11:49:45 +0300
  "Vlad Scepanovsky" <jaguar1 at ukr.net> wrote:
> 
>  Dear David
> Would you be so glad to tell me about any Tutorial for 
>Drug-Enzyme Complex
> but John E. Kerrigan's tutorial. The complex in named 
>tutorial is NON-COVALENT, but
> we need any information about COVALENT Drug-Enzyme 
>Complexes.
> 
>                                                           
>                Senserely yours
>                                                           
>                     Vladymyr Schepanovsky.
>        
>                               
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