Carlo Camilloni

I think it does not cost too much effort

PRINT grid files may benefit from a FLAG to ensure one is printing a grid

1

@gtribello what do you think? (I attach your conversation in the mailing list) Hello, Thank you very much for your answer. I think I might have found a tiny bug...

Very slow reading of long hills file when using MetaD with multiple walkers

2

I think that in case of MPI walkers it would be worth to let only one walker read the hills and communicate either just the grid or all the hills...

Simplify MetaD

2

MetaD.cpp is the longest source file we have, furthermore partially duplicated (for good reasons) in PBMetaD.cpp, I think we should find a way of building a basic class on top...

We should setup a Benchmark suite with meaningful examples in order to track down where performances are not optimal. We already discussed this issue here #241 #145 #28 This is...

gromacs 2022

3

I have uploaded a new gmx2022.2 patch, this needs some testing but should work better than the former, testing and feedbacks are welcomed (@andreashlarsen)

our XYZ parser read a box even if a box is not there

7

@GiovanniBussi @gtribello @maxbonomi @Iximiel In many of our .xyz trajectories in the regtest we do not have a box in the second line but something like: "generated by VMD" 3...

We should reorganise the DOC page to better guide the user to the documentation needed - masterclasses to learn the basics - tutorials to learn about specific topics - reference...

PDB functions not accepting negative residue numbers

1

@gtribello @GiovanniBussi @maxbonomi @Iximiel we were doing some test using SAXS on PDB constructs and we found out that PLUMED PDB functions do not accept negative residue numbers becasue they...

Regtest failing with segfault in v2.9

1

+ ERROR in test crystallization/rt-averaged-q6-spAspB/ @gtribello could you have a look? It fails only in macports but with a segfault