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. :-)
Mark
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