- Registered on: 03/12/2013
- Last connection: 10/26/2020
- 09:30 AM GROMACS Revision df3107de: Improved variable names in FEP nonbonded kernel
- This is mainly to improve the readability of the FEP SIMD patch.
There are more variables to rename, but preferably a...
- 09:47 AM GROMACS Revision 201eb7db: Added scalar functions cbrt as well as masked Rcp
- These functions as useful for nonbonded FE SIMD kernels.
- 07:48 PM GROMACS Revision e10c7a35: Properly check if there are perturbed constraints or masses
- Instead of just checking, when running updates on GPU, if
there are lambda states that involve constraints or masses
- 09:39 AM GROMACS Revision 3b823056: Set pbcatom_input in order to pass later checks
- pbcatom_input was not set. This meant that pbcatom checks in
set_pull_init() failed for large pull groups.
- 10:05 AM GROMACS Revision afac7a2e: Remove TODO regarding AWH cover threshold along lambda axis.
- The 1.0 factor should be OK for a FEP lambda axis. It should be OK
in theory and tests show it works.
- 01:58 PM GROMACS Revision 9c157fac: When loading AWH user data do not convolve the bias along FEP dims.
- Fixes: #3736.
- 08:25 AM GROMACS Revision 62fd07ed: AWH: Remove random term from FEP tests
- Test if it is the random numbers that are making tests fail on
- 11:07 AM GROMACS Revision 054bf288: AWH avoid constructors only differing in parameter types
- Also clarified a function name in the tests.
Tests had to be updated since the force constant (now removed)
- 01:35 PM GROMACS Revision 7d7cbb84: Print lambda state to log file if using AWH for FEP.
- Change-Id: I08c7e6d51a299eb53556d5bde63c29f7c7640f6e
- 03:01 PM GROMACS Revision 87516a80: Avoid log(0) if probability is too low
- Change-Id: I96f5aa61f21303c4c382b8a0664cffd20e85bbd6
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