Lizhiq

"forrtl: warning (768): Internal file write-to-self; undefined results" for Crest 2.12

3

``` ------------------------------------------------ Generating MTD length from a flexibility measure ------------------------------------------------ forrtl: warning (768): Internal file write-to-self; undefined results Calculating WBOs... done. forrtl: warning (768): Internal file write-to-self; undefined results Calculating...

can I use the ALPB solvation mode in crest?

2

The analytical linearized Poisson-Boltzmann (ALPB) model is the default solvation model for xtb-6.3.3. I wonder how can I use ALPB in crest? if not, I guess some change may be...

Constrain or skip of opt in aISS workflow.

2

I have some "flexible" molecules obtained from crystal structures or DFT calculations, and I want to use aISS to generate aggregate structures for them. When directly using the default aISS...