Dear AMBER users,
Just a general question.
As I do not require much details on my protein structure/to reduce file size, I am planning to increase the steps written to the output files.
With nstlim = 100,000; dt = 0.001,
I wonder what is the optimum range for NTPR, NTWX and NTWR?
Do you think with NTPR = 5000, NTWX = 2000, NTWR = 5000 is a good choice of selection?
As currently, I am setting all the outputs to be generated at every 100 steps.
Thanks in advance.
Best regards,
Li Zhe
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Received on Mon Aug 22 2016 - 18:30:02 PDT
