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yujie liu

  • Registered on: 09/17/2019
  • Last connection: 05/02/2020

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03/18/2020

08:33 AM GROMACS Bug #3444: do_dssp does not work(gmx 2020 and 2020.1)
Mark Abraham wrote:
> Can you share an input that works, e.g. with 2019.x please?
I uploaded a sample of xtc and ...

03/16/2020

04:19 AM GROMACS Bug #3444 (Resolved): do_dssp does not work(gmx 2020 and 2020.1)
This "gmx -do_dssp" tool will report an error "Segmentation fault" and no xpm and xvg file generated. I tesetd 2.0.4 ...

12/09/2019

01:18 PM GROMACS Bug #2927: CMake 3.14.1 fails to properly run gmxDetectCpu.make
Paul Bauer wrote:
> hello, can you confirm that this is fixed since 2019.4? Then I can close the issue here
I hav...

09/30/2019

01:33 PM GROMACS Bug #3094: gmx wham doesn't compute profile.xvg with dihedral angle
Paul Bauer wrote:
> please try the fix here: https://gerrit.gromacs.org/c/gromacs/+/13477
Yes, it is correct.

09/27/2019

12:39 AM GROMACS Bug #3094: gmx wham doesn't compute profile.xvg with dihedral angle
Berk Hess wrote:
> Could this be a radian/degree unit issue?
I think it is. If I change the source code of g_wham...

09/18/2019

11:41 AM GROMACS Bug #3094 (Closed): gmx wham doesn't compute profile.xvg with dihedral angle
As previous mentioned https://redmine.gromacs.org/issues/2903 . I also found this bug in gromacs 2019.3, when I calcu...

09/17/2019

09:28 AM GROMACS Bug #2903: gmx wham doesn't compute profile with pull=angle-axis
I also found this bug in gromacs 2019.3, when I calculate the PMF of dihedral angle rotation. I pose a question on ma...

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