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Patrick Fuchs

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04/23/2014

09:50 PM GROMACS Bug #1400: Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
I understand that GROMACS devs are not keen in maintaining twin-range cutoff / RF scheme in new versions. My concern ...

04/22/2014

07:06 PM GROMACS Bug #1400: Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
Since there hasn't been any reply to my last message in the mailing list, I put here a link to it so that it doesn't ...

03/25/2014

11:20 AM GROMACS Bug #1400: Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
I finally tested the suggestion of Samuli (https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2013-December...

12/20/2013

06:49 PM GROMACS Bug #1400: Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
The simulation with gmx 4.5.3 and Reaction-Field-nec has completed. Attached in area_RF+RFnec.ps are the results, to ...

12/11/2013

04:15 PM GROMACS Bug #1400: Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
Justin Lemkul wrote:
> Samuli Ollila wrote:
> > Maybe running 4.5.3 simulation with Reaction-Field-nec would help i...

12/10/2013

05:41 PM GROMACS Bug #1400: Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
All the input files are in pb_RF_version453.tgz, I attach again the mdp and in addition I attach a tpr for both versi...
02:46 PM GROMACS Bug #1400 (Closed): Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
I ran a 100 ns simulation of DPPC / water at 323K using Reaction Field electrostatics. Using gromacs 4.0.7, I was abl...

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