Berk Hess





12:45 PM GROMACS Revision 200a159c: Replace instance of group by coord in pull mdp docs
Change-Id: I8d778f93c445b74764596f33f5cbfc39ee2ff1f4


10:57 AM GROMACS Revision bc16a242: Make grompp -r obligatory with posres
With position restraints it would often occur that users accidentally
used equilibrated coordinates instead of the or...


03:16 PM GROMACS Bug #2125 (Feedback wanted): Hexagonal PBC and MPI
This should just work.
But you do not specify what actually goes wrong. Do you get incorrect results, an error or a ...
03:14 PM GROMACS Bug #2127 (Closed): COM pulling
Your chloroform slab is more than half the box. When the pbc-atom is at the edge of the slab the pbc will be off. Ind...


08:40 PM GROMACS Bug #2136 (Accepted): mdrun -noconfout checkpointing issue
mdrun -noconfout does not write confout.gro and a checkpoint at the end of the run. This is useful for benchmarking, ...


06:10 PM GROMACS Bug #2057 (Resolved): Broken Cross Correlation Function (Seg fault)
This is a duplicate of #2109, which has been fixed in 2016.2.


02:19 PM GROMACS Revision cb83ba3c: Add load balance fraction to DLB print
DLB can often be based on a small fraction of the total step time,
especially with GPUs. Now this is printed to md.lo...


10:43 AM GROMACS Feature #2111: Implement Gaussian screening of electrostatics
Should the screening length be set be per atom or per atom type?
Note that some force fields, such as MCDHO, need it...
10:40 AM GROMACS Bug #2121 (Rejected): about deform and pressure coupling
It says the "appropriate" compressibilities. You set the compressibility component to zero corresponding to the compo...
09:41 AM GROMACS Bug #2106 (Rejected): Incorrect pressure with semiisotropic pressure coupling and nwall = 2
But you set x/y compressibility to 0, so you explicitly asked for no pressure coupling in x and y!

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