Open ElliottKasoar opened 4 months ago
More generally, from the same PR:
I think at some point this module may need to be refactored, so we may revisit some of the interactions e.g. between NPT and NVT_NH, but I think for now this looks good, and particularly having (mostly) settled on the file naming convention we want is perhaps the most important thing.
Wondering whether a base
MolecularDynamics
object should have a start/end temp, givenNVE
. Not sure what might be better though._Originally posted by @oerc0122 in https://github.com/stfc/janus-core/pull/116#discussion_r1574839775_