GROMACS development

12/10/2020

02:45 PM GROMACS Bug #3403: solvation free energy with couple-intramol set to no

Applied in changeset commit:da9026923650548e3b421eb144e7ec02fced5ee1.

02:34 PM GROMACS Revision da902692: A check for perturbed listed pairs beyond rlist

Excluded atoms pairs should be within the pairlist cut-off, as
otherwise long-range corrections are not applied. This...

11/26/2020

10:34 AM GROMACS Revision a6dc459b: Fix pull fatal error message

Fix pull group indices in fatal error message for geometries with
more than two groups.
Refs #3613

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...