[AMBER] Output Files

From: Wong Li Zhe <Wong.LiZhe.student.imu.edu.my>
Date: Tue, 23 Aug 2016 01:03:36 +0000

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
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