[gmx-users] unusually long run required

Jaimin Shah jaimin at iitb.ac.in
Wed Feb 2 19:16:30 CET 2005

Dear Dr. Spoel,

As per you instruction, I set the time step of 0.002 ps in the pr.mdp file
and nstxout = 250000. That necessitated setting the no. of steps to
(nstep) to 1250000. Upon mdrunning, I get the message that the run will be
completed in July 2006. Am I right in doing the settings?

However, I thought that if I want a conformation extracted at every 500
ps, then nstep should be equal to 5. Setting it that way does not give me
any .trr file.

Thanking you,

Jaimin Shah
Junior Research Fellow
Dr. Dulal Panda's Laboratory
School of Biosciences & Bioengineering
I.I.T. Bombay

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