Hi all,
Thanks for the reply to a previous question I posted here. I am trying to
do an US-QM/MM simulation of an enzyme hydrolyzing its substrate - the QM
method is DFT-D. The final goal is to obtain the PMF and calculate the free
energy barrier of the reaction. I would like to know how to determine for
how long to run, I see in the US tutorial (
http://ambermd.org/tutorials/advanced/tutorial17/) that it goes for 100 ps.
How do I find out what will work for my system? Any other advice/tips are
welcome too!
Cheers,
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Received on Mon Apr 07 2014 - 00:30:02 PDT
