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RagnarB83
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
From my cursory look into the code I couldn't tell if it is the case. I am talking about the situation when the sum of the MM charges of QM...
Dear Dr. Ragnar Bjornsson: I am a PhD student in Theoretical Chemistry, and I would like to follow your program to provide an interface to OpenMM for our group's own...
Support reading of pdbx/mmCIF files. Fragment class: add support for parsing coordinates and elements See: https://pdb101.rcsb.org/learn/guide-to-understanding-pdb-data/beginner’s-guide-to-pdb-structures-and-the-pdbx-mmcif-format Topology parsing: handled by OpenMM but need to extend OpenMMTheory to support reading and...
Add version number print out in general for most QM theory interfaces
Minor problems with PythonCall: - slow to load - unnecessary registry update - Can cause crash. See BB example
Need to finish this. First energy, then gradient