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Samuli Ollila

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12/11/2013

04:04 PM GROMACS Bug #1400: Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
According to Patrick's original post, the versions 3.2.1, 3.3.3 and 4.0.7 gives the same area per molecule 0.63 nm^2,...
09:55 AM GROMACS Bug #1400: Can't reproduce results on DPPC with reaction field under version 4.5.3 compared to 4.0.7
It is said in the manuals for 4.0 and 4.5.6 that Reaction-Field-nec is "The same as Reaction-Field, but implemented a...

10/22/2013

01:00 PM GROMACS Bug #1324: Local pressure calculation with release-4-5-localpressure
Now I get the same results as with the 4.0.2 version (ftp://ftp.gromacs.org/pub/tmp/gromacs-4.0.2_localpressure.tar.g...

09/04/2013

11:14 AM GROMACS Bug #1324: Local pressure calculation with release-4-5-localpressure
Thanks.
The single frame works fine. However, for the average over 10ns I get the attached result. Also the avera...

08/23/2013

02:36 PM GROMACS Bug #1324 (Closed): Local pressure calculation with release-4-5-localpressure
I have been trying to reproduce the lateral pressure profile results recently published in
"Probing microscopic m...

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