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Alexander Vogel

  • Registered on: 07/30/2019
  • Last connection: 09/26/2019

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09/26/2019

04:29 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
I'm back from my vacation and I just now read the good news. Thanks at Berk Hess and all the people involved in track...

09/02/2019

09:53 AM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
Berk Hess wrote:
> Of course the box cannot deform with isotropic pressure coupling or NVT. The deformation is only ...
09:10 AM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
Another update for the system with isotropic pressure coupling...the final one for some weeks as I will be on vacatio...

08/30/2019

09:54 AM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
jose flores-canales wrote:
> It is my own system, a GPCR on POPC lipids bilayer and TIP3P. I have struggled with thi...

08/29/2019

05:05 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
jose flores-canales wrote:
> I don't have enough statistical sampling, but the box is stable with pmemd.cuda engine....
12:36 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
So in the twitter discussion, Justin Lemkul suggested to run my membrane simulation with istropic pressure coupling i...

08/28/2019

05:08 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
jose flores-canales wrote:
> I think this is expected. Once I forgot to choose isotropic NPT in a protein-solvent sy...
02:58 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
So I tried a stupid thing: I setup a waterbox of the same size as my collapsing protein+membrane+water+ions system an...

08/27/2019

06:02 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
Sorry...forgot to also upload the whole charmm-gui.tgz which contains all psf files you should need: https://www.drop...
02:07 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
Hello everybody,
I prepared a set of files you might find useful. To keep the file size managable I chose run3 fro...

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