- Registered on: 03/12/2013
- Last connection: 06/25/2020
- 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
- 02:15 PM GROMACS Revision 176671b9: Make it possible to use FEP lambda states as a reaction coordinate in AWH. Atom masses and constraints cannot be perturbed (yet). It is possible to use a multidimensional bias where the lambda state is one dimension. An AWH FEP lambda state dimension is always using a discrete Gibbs sampler (umbrella), even if another dimension is using a convolved bias potential.
- 12:17 PM GROMACS Revision f7be07e3: Two sets of coefficients for Coulomb FEP PME on GPU
- The first patch in a series to enable running Coulomb FEP PME on GPU.
Use two sets of coefficients to store atom char...
- 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....
- 10:37 AM GROMACS Revision 439bff03: Store dHdL for all neighbor lambdas
- This is required for calculating forces along a lambda dimension
- 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...
- 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...
- 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.
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