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Double expandables in name_para_M_X. #357

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joaomcteixeira opened this issue Mar 3, 2022 · 0 comments
Closed

Double expandables in name_para_M_X. #357

joaomcteixeira opened this issue Mar 3, 2022 · 0 comments
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enhancement Enhancing an existing feature of adding a new one m|emref emref module m|flexref flexref module m|mdref mdref module m|rigidbody rigidbody sampling

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@joaomcteixeira
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Ok - all clear

Yes, but those are different. Those are associated with the rair_sta_1_1 parameters, for example. nseg_1 (and others) are a different kind of parameters that we can decide to populate automatically from the number of groups defined in the rair_sta_1_1 type of parameters. The rair_sta_1_1 type of parameter are expandable, as we have seen before.

These are molecule specific as the first index relates to the molecule and the second to the segment.

Originally posted by @amjjbonvin in #350 (comment)

This is not implemented in #350. I will look forward to implementing it after #350 is merged.

  • M stands for molecule and should be expandable as mol_ parameters.
  • X has no upper limits
  • these parameters go associated with n* prefix parameters, rair, nfle, etc. those are also to be expandable.
@joaomcteixeira joaomcteixeira self-assigned this Mar 3, 2022
@joaomcteixeira joaomcteixeira added enhancement Enhancing an existing feature of adding a new one m|emref emref module m|flexref flexref module m|mdref mdref module m|rigidbody rigidbody sampling labels Mar 3, 2022
@rvhonorato rvhonorato closed this as not planned Won't fix, can't repro, duplicate, stale Jun 1, 2023
Expandable parameters automation moved this from To do to Done Jun 1, 2023
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Labels
enhancement Enhancing an existing feature of adding a new one m|emref emref module m|flexref flexref module m|mdref mdref module m|rigidbody rigidbody sampling
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