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Marvin Bernhardt

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05/13/2019

04:26 PM GROMACS Bug #2942: Pressure not converging with semiisotropic scaling and wall restraints
Thanks!
03:13 PM GROMACS Bug #2950 (Accepted): wrong temperature reported at end of sim with uneven number of steps
For one of my simulations i get a temperature of 3000 K reported for the last bit of 333333 steps, where it was equil...

05/10/2019

06:16 PM GROMACS Bug #2942: Pressure not converging with semiisotropic scaling and wall restraints
That is a good argument. I took a second look at the manual and the code and I think my intuition was wrong. Thanks f...
02:29 PM GROMACS Bug #2942: Pressure not converging with semiisotropic scaling and wall restraints
Thanks for pointing out, where in the code the virial for the restraints are computed.
Since I have refcoord_scali...

05/09/2019

11:52 AM GROMACS Bug #2942: Pressure not converging with semiisotropic scaling and wall restraints
Another system one might consider is a cuboid of fluid surrounded by vacuum as explained in the restraints help[1].
...
11:20 AM GROMACS Bug #2942: Pressure not converging with semiisotropic scaling and wall restraints
You are right, this is a complex issue and in the end is a question of definition.
The reason, why I was puzzled i...

05/08/2019

03:44 PM GROMACS Bug #2942: Pressure not converging with semiisotropic scaling and wall restraints
Thanks for the answer. I did not have the idea to look at pressure components yet. Neither to set the target pressure...
10:45 AM GROMACS Bug #2942: Pressure not converging with semiisotropic scaling and wall restraints
I made a much simpler example with two types of LJ-particles, where the first is restrained into a slab.
With isot...

05/07/2019

05:16 PM GROMACS Bug #2942 (Closed): Pressure not converging with semiisotropic scaling and wall restraints
I am trying to keep a mixture of methanol and water in a slab, that is surrounded by water. The methanol has a virtua...

02/21/2018

11:40 AM GROMACS Bug #2418 (Closed): Incorrect results with Nose-Hoover temperature coupling
I have a segmentation fault, when trying to run a simulation on our new workstation.
Observations:
* It only appear...

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