Nigel W. Moriarty

Two new "standard" amino acids may need better integration

1

In 2014, the PDB designated SEC and PYL as standard amino acids and gave them the letters U and O, respectively. Nat made changes at the time but I think...

Move to UCS4

2

There are a number of reasons to enable UCS4 in all builds. 1. It's the current standard. 2. It's the standard in most UNIX OS releases. 3. I want to...

Something like "JOB ENDED NORMALLY" or "MOPAC DONE"

7

I have been using Mopac2016 and have scripts to check when a run is done. It basically looks for a string as suggested in the title. It is also very...