[gmx-users] TUTORIAL FOR DRUG-ENZYME COMPLEX
T.A.Wassenaar at rug.nl
Thu Apr 21 21:37:56 CEST 2005
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.
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
> but John E. Kerrigan's tutorial. The complex in named
>tutorial is NON-COVALENT, but
> we need any information about COVALENT Drug-Enzyme
> Senserely yours
> Vladymyr Schepanovsky.
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