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Magnus Lundborg

  • Registered on: 03/12/2013
  • Last connection: 03/20/2020

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03/04/2020

10:40 PM GROMACS Revision 54d5fee7: Separate AWH parameter reading and checking
To avoid dependency on order of parameter reading (pulling
before AWH) AWH now reads parameters before checking them....

03/03/2020

10:37 AM GROMACS Revision 439bff03: Store dHdL for all neighbor lambdas
This is required for calculating forces along a lambda dimension
in AWH.
Change-Id: Ic5247a53998b1e733858419d20338b5...

03/01/2020

01:35 PM GROMACS Feature #2667: Suggested steps for calculating entropy in solution and binding
I don't know. I just requested this feature since I don't know the proper process and people wonder on different mail...

02/25/2020

06:43 PM GROMACS Revision ade8e131: Fix out of sync checkpoint files in simulations sharing state
When multidir simulations share the state, the checkpoint files
of the different simulations should all be from the s...

02/17/2020

03:58 PM GROMACS Feature #3117: Coulomb FEP PME on GPU
Yes, with an average over 3 runs (1000 steps) I think 47.3 ns/day vs 47.5 ns/day is just noise.
10:36 AM GROMACS Feature #3117: Coulomb FEP PME on GPU
That could of course be good, but since it doesn't run FEP (as far as I could see from a quick read) it will need som...

02/15/2020

04:56 PM GROMACS Bug #2440 (Accepted): Multidir simulations can stop at different times when using mdrun -maxh
This still happens in 2019.5, so I am opening this again. I am not sure if it is related to -maxh or just when jobs g...

02/06/2020

02:20 PM GROMACS Feature #3371 (New): Control FEP using AWH
Using FEP as one AWH bias coordinate makes it possible to efficiently perform free energy calculations and also to co...

01/29/2020

06:14 PM GROMACS Revision f349f902: More SIMD preparations in the FE calculations
Prepare the launch of the FE kernel using SIMD. So far the kernel
is not modified to actually use SIMD.
Change-Id: I...

01/24/2020

08:30 PM GROMACS Task #3253 (Resolved): Remove support for free-energy soft-core power 48
Applied in changeset commit:7064faa9a2d967a34df366ec97b304bd79ef8b32.

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