General

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Grzegorz Wieczorek

  • Email: gigo@ibb.waw.pl
  • Registered on: 09/30/2013
  • Last connection: 04/19/2016

Issues

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04/12/2016

03:23 PM GROMACS Bug #1940: QMMM not functional -> manual misleading
Mark, Berk, Gerrit,
Thank you for all the info. I will let you know what is the progress.
Indeed, Gromacs-5.1.2 see...

04/07/2016

07:57 PM GROMACS Bug #1940: QMMM not functional -> manual misleading
I will look for some published QMMM examples and try to reproduce results with Gromacs-4.6.7, lets say. It will be a ...

04/05/2016

06:43 PM GROMACS Bug #1940: QMMM not functional -> manual misleading
Hi,
As of version 5 on, the old QM/MM interface is no longer supported. Although there are plans for a new API, i ...
06:06 PM GROMACS Bug #1940 (Closed): QMMM not functional -> manual misleading
In git master EVERY attempt to do some electronic embedding qmmm fails (checked for orca and gaussian). Example with ...

04/01/2016

08:55 PM GROMACS Bug #1934: QMMM with ORCA: memory leaks, buffer overflows and much more
I've just read about your preferred code formatting and indentation standards, so I applied the new knowledge to the ...
04:16 PM GROMACS Bug #1935 (Closed): hbond wrong literature reference
gmx hbond -h gives a wrong literature citation for Luzar and Chandler method.
It mentions Nature 394, 1996, while it...
03:42 AM GROMACS Bug #1934: QMMM with ORCA: memory leaks, buffer overflows and much more
Ehh, this is the latest.
03:24 AM GROMACS Bug #1934: QMMM with ORCA: memory leaks, buffer overflows and much more
OK, in the meantime I fixed the leaks, the possibilities of overflow, reduced the number of unnecessary variables, si...

03/31/2016

05:46 PM GROMACS Bug #1934 (New): QMMM with ORCA: memory leaks, buffer overflows and much more
Dear GMXers!
The most important part regards the "much more" from the title. To warm up lets see the memory issues f...

06/28/2014

11:05 PM GROMACS Bug #1538 (Closed): limited length of dynamic selection arguments
The argument used for dynamic selection (in the -select option of several analysis commands of gmx) has a very limite...

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