[ADF-LIST] Bond boost output values

Brandi Ransom bransom at stanford.edu
Mon May 17 21:48:07 CEST 2021

Hello there, 

I’m a PhD student at Stanford working with polymers and was hoping someone on this list has had experience with the bond boost feature in ams 2020 suite. I am specifically working within the ReaxFF module, but would be happy to hear about your experiences using any other module. 

I am familiar with bond boost in the ams 2019 suite, where it outputs many different fort.## files, and I was hoping to find the equivalent information from running bond boost in the ams.2020 suite. 
As of now I can see in the 2020 output file there are the different energies at specific time steps, and which atoms are being selected for boosting. 
In ams2019, the fort.76 file also tracked the distance between the boosted atoms and the restraint energy, which I haven’t found in the 2020 suite. 

Does anyone know if these values can be accessed anywhere? And any other values or analysis tools you have found helpful when using bond boost? 

Thank you,
Brandi Ransom
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