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jose flores-canales

  • Registered on: 05/09/2019
  • Last connection: 08/14/2019

Issues

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08/14/2019

01:04 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
Michael Shirts has mentioned that a Monte-Carlo barostat is on the works in his lab. It will be great to see this and...

06/08/2019

01:43 PM GROMACS Bug #2845: critical box fluctuations when using GPUs
Thank you for taking a look on this problem. I am currently running tests with larger barostat tau. I tested another ...

05/23/2019

03:18 PM GROMACS Bug #2845: critical box fluctuations when using GPUs
I attach here a plot of the box dimensions X and Z in nanometers, jointly with the YZ pressure graph. The pressure in...

05/09/2019

11:38 AM GROMACS Bug #2845: critical box fluctuations when using GPUs
I have seen similar simulation box deformations for POPC + protein simulations with Charmm36 FF. These deformations a...

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