Fix ClayCode builder run
hp115 opened this issue · 1 comments
hp115 commented
Errors with the crash needing attention:
- UC MMT assembling error
- Kao 'T' error
- counterions ratios currently must add up to 1, rather than be fractions like in the clays.org
- do not delete the .csv of exp vs obtained data
- minimisation: save run output into a foolder
- repeat solvation & try to minimise OR print out current state & quit
- write out log file
- Remove atom types that are not in UC database if below a threshold value
- Remove atom types that are not in FF if below a threshold value
punkpony commented
some problems with atom ratios & charges still