GMSO JOSS TODO List

[CalCraven]

A list of TODOs before we submit to GMSO to JOSS

• Validate all water models in GROMACS
• Validate all water models in LAMMPS
• Validate all water models in HOOMD-Blue
• Create a "Getting Started" section for the readthedocs
• Create a generatl set of tutorials
• Merge forcefield utilities into GMSO to simplify the release schedule
• Release GMSO 1.0

[CalCraven]

@bc118 Is there anything else we should add to this TODO list that we're obviously missing in GMSO?

[bc118]

If merging ff-Utils into gmso, mosdef-GOMc needs modified accordingly.

Does water model need validated in GOMC? Or ok since we have run GOMC a lot already?

Happy to hop on a call also to talk about it and help.

[bc118]

Jeff told me scaling box size to quite large in GOMC and Gmso/ff-utils is slow. Not sure if that is inside GOMC that needs modified or gmso/ff-utils. Do you know or maybe ask Jeff?

[CalCraven]

Jeff told me scaling box size to quite large in GOMC and Gmso/ff-utils is slow. Not sure if that is inside GOMC that needs modified or gmso/ff-utils. Do you know or maybe ask Jeff?

That would be good to check. I can ask Jeff and see. I think memory is something that can also start to be a bottleneck at like 500k or 1millions sized systems, so we can figure out the range of system sizes we want to support.

Does water model need validated in GOMC? Or ok since we have run GOMC a lot already?
What water models do you want to support? I think at least OPC and TIP4P would be good to support.

[bc118]

Yeah, if you can ask Jeff and see about system size.

With water models , GOMC supports TIP4p. OPC looks like tip4p with other values, so should also work. It will work on any rigid water like TIP3 structure as well.

[bc118]

I think add this todo list as we would likely say the software it works with

• once ff-Utils into gmso, mosdef-GOMc needs modified accordingly.