[gmx-users] Re: simulate a substrate-bound enzyme

Mark Abraham Mark.Abraham at anu.edu.au
Fri Apr 13 22:45:45 CEST 2007

Rui Li wrote:
> Dear Dr. Mauricio P. Sica,
> Thank you for your reply!
> Can you give me an detailed example?

I doubt it. You should have a detailed read of chapter 5 of the manual, 
where an example urea.itp file gets discussed. You should also get some 
experience using GROMACS with your enzyme *without the substrate 
covalently bound* to get some experience and reduce your sources of 
problems. Learn to walk before running a marathon. :-)


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