AMBER Archive (2001)

Subject: nstlim in sander

From: Michael Cooney (mike_at_bmbiris.bmb.uga.edu)
Date: Tue Mar 27 2001 - 12:12:08 CST

Dear Amber users,

I just started a 1-ns heating/production md run on a protein-DNA complex
solvated by a water box and set nstlim to 525000 with dt=.002, resulting
in an (intended) run time of 1050 ps--50 ps heating + 1000 ps production.
However when I checked the output file it echoes NSTLIM as *****:

NSTLIM=***** NTU = 1
T = 0.000 DT = 0.00200

etc...

(In sander_classic the nrun option solves this problem, but I understand
that nrun is not valid in the new sander.)

Is this simply a problem of too many digits in the variable nstlim?
My concern is that the run will continue indefinitely and never terminate.

Thanks for any suggestions.

Sincerely,

Michael Cooney
Dept. of Biochemistry and Molecular Biology
University of Georgia
Athens, GA 30602, USA