| JH – I’ve been showing JA how qcsubmit works JH – Most functionality implemented, but no CLI JH – Will work with Cerutti to submit protein set JH – Started looking at bespoke fitting pipeline. JW – Should we have a baseoptimizer class with a few generic attributes that apply to all optimizers? Then all optimizers that inherit from this could have sensible default values for all the fields that they add. JW – For the k specification, is there expected to be a correlation between the N in kN and the periodicity? JH – Yes. This will output the entire input forcefield, with new torsion k values appended to the end of the hierarchy. The new kN values will have N values corresponding to the periodicity. JA – Generating phase from scratch is tricky. Ethene vs. ethane example. DM – We shouldn’t worry about fitting phase initially, but infrastructure should keep the door open for that in the future. JA – Could autodetect number of minima and maxima to guide selection of periodicity and phase.
JH – So, schema is ready, but haven’t implemented the machinery JW – Should keep a debug flag threaded into every function. This will not delete temporary directories and will dump QCA database to disk.
|
| |