Update IMDv3 support details for GROMACS, NAMD, and LAMMPS

[orbeckst]

Related to MDAnalysis/mdanalysis#4923

Changes made in this Pull Request:

• state for each engine if they support concurrent connections
• minor markup/link reformatting
• moved information from feature: IMDReader Integration MDAnalysis/mdanalysis#4923 to here

PR Checklist

• Tests?
• Docs?
• CHANGELOG updated?
• Issue raised/referenced?

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 79.93%. Comparing base (07069e1) to head (1e854a9).

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[ljwoods2]

We've never tested multiple connections to the same port, so might be worth mentioning this is essentially undefined behavior. For example, when changing waiting behavior, does one client's requested change affect all others? If one client disconnects, does the simulation pause as long as at least one other client is connected?

[orbeckst]

Good points! Where should we write this in the docs @ljwoods2 ?

[ljwoods2]

Maybe just include the information in-line like this?

[orbeckst]

Thanks @ljwoods2 !

[amruthesht]

We've never tested multiple connections to the same port, so might be worth mentioning this is essentially undefined behavior. For example, when changing waiting behavior, does one client's requested change affect all others? If one client disconnects, does the simulation pause as long as at least one other client is connected?

@ljwoods2, @orbeckst - During the second NAMD-MR, fixing ordering and pause/disconnect issues in NAMD, I actually made sure the waiting behavior works and made IMDv3 changes taking care of the following -- whenever a client tells the MD engine to wait after disconnecting (using continue_after_disconnect=False), it will wait for another connection only if there are no other active clients. I put this in so other clients do not get stuck in the waited state. I have tested this by connecting multiple clients to the same port on NAMD.

[orbeckst]

@amruthesht given that you know that what is written in this PR so far is incomplete, please

• review this PR with a "changes requested"
• suggest changes or edit the PR itself

[orbeckst]

Given that apparently our imdclient docs are the primary, authoritative documentation for NAMD-IMDv3, please make sure that you capture important information in the docs right away.

[orbeckst]

@amruthesht can you please review the PR and suggest changes?