Hi Thomas,
Unfortunately not. It works when imin=0 (dynamics) but not when imin=1 (minimization). I'm running Amber 20. Here's my input
&cntrl
imin = 1,
ntmin = 2,
maxcyc = 1000,
cut = 8.0,
ntwr = -10,
ntpr = 50,
ntr = 0,
&end
I only had 1 restart file at the end.
Alex Lee
Woods Lab
ahl63010.uga.edu
________________________________
From: Steinbrecher, Thomas <thomas.steinbrecher.roche.com>
Sent: Tuesday, October 8, 2024 2:00 AM
To: Alexander Hung Lee <Alexander.Lee.uga.edu>
Subject: Re: [Sender Not Verified] [AMBER] Saving trajectory during minimization
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Does setting ntwr=-1 (note: minus one) in the input file work? According to the manual, it should.
Thomas
On Mon, Oct 7, 2024 at 8:58 PM Alexander Hung Lee via AMBER <amber.ambermd.org<mailto:amber.ambermd.org>> wrote:
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Is there a way to save a trajectory during minimization instead of a single rst7 file at the end?
Alex Lee
PhD Student
Woods Research Group<
https://woodsgroup.franklinresearch.uga.edu/>
Department of Biochemistry & Molecular Biology
Complex Carbohydrate Research Center
University of Georgia
315 Riverbend Rd.
Athens, GA 30602
Email: ahl63010.uga.edu<mailto:ahl63010.uga.edu>
Mobile: (470) 641-3884
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Dr. Thomas Steinbrecher
Principal Scientist CADD
Roche Pharma Research and Early Development
Roche Innovation Center Basel
F. Hoffmann-La Roche Ltd
Bldg. 06/OG07
Grenzacherstrasse 124
4070 Basel
Switzerland
Phone +41 61 682 1319
mailto: thomas.steinbrecher.roche.com<mailto:thomas.steinbrecher.roche.com>
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Received on Tue Oct 08 2024 - 06:30:02 PDT
