GROMACS development

11/11/2020

08:42 AM GROMACS Revision 73db8f9e: Update gmx msd documentation

Removed comment on weighted fitting for determining the diffusion
coefficients. This weighting had been removed at so...

11/10/2020

09:54 AM GROMACS Revision dd801b38: Fix dHdl and foreign energy clearing at checkpointing

The code copying dH/dl and foreign lambda energies to the checkpoint
data structures copied the wrong way around lead...

11/09/2020

11:10 AM GROMACS Revision bc24af91: Move implementation to cpp file

Fixes issue with missing GMX_ASSERT as well.

11/05/2020

10:57 AM GROMACS Revision 4034513c: Disable MTS with SD integrator

The SD integrator requires different damping coefficients for
the different MTS forces and we currently don't have th...

09:05 AM GROMACS Revision e4ca7eed: Copy position restraint parameters with MTS

Fixes #3784

10/28/2020

11:47 AM GROMACS Revision 0f33370f: Correct AWH initial histogram size

The initial histogram size for AWH incorrectly contained
a Gaussian geometry factor and also treated higher dimension...

10/27/2020

09:54 AM GROMACS Revision b6460d51: Refactor MTS preprocessing and checking

Separated the checking the MTS requirements on other parts of inputrec
from the setup of MTS. Replaced assertMtsRequi...

10/21/2020

10:16 PM GROMACS Revision bd80f27d: Fix pull code bug with DD and atom sets

The local pull groups were constructed before instead of after
constructing the local atom sets, which were needed fo...

10/09/2020

03:19 PM GROMACS Revision 457e3d82: Add MTS support for pull and AWH

Also adds a test for pulling with MTS.

10/05/2020

03:26 PM GROMACS Revision ef43c940: Remove incorrect cycle suppression