Yes I used double precision for everything.
-Katrien From: Smith, Micholas D.<mailto:smit...@ornl.gov> Sent: woensdag 26 februari 2020 13:39 To: gmx-us...@gromacs.org<mailto:gmx-us...@gromacs.org> Subject: Re: [gmx-users] Normal mode analysis Is your build of GROMACS using double precision? NMA typically is performed with double precision, which is not the default gromacs build. -Micholas =================== Micholas Dean Smith, PhD. MRSC Post-doctoral Research Associate University of Tennessee/Oak Ridge National Laboratory Center for Molecular Biophysics ________________________________ From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Katrien Clerx <katrien.cl...@student.kuleuven.be> Sent: Wednesday, February 26, 2020 6:31 AM To: gmx-us...@gromacs.org <gmx-us...@gromacs.org> Subject: [EXTERNAL] [gmx-users] Normal mode analysis ?Hello, Currently I am trying to perform a normal mode analysis on my pdb file using Gromacs 2019.3. But during energy minimalisation I can't seem te get my energy low enough. it remains around 10^01-10^00. I used the attached mdp-files. Am I doing something wrong? If so, what am I doing wrong and how can I fix it? Kind regards, Katrien -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.