Jonathan E. Moussa

I may be slightly misinterpreting this request and/or the availability of various components of Amber. The `antechamber` program from AmberTools has command-line options to use `mopac` in place of the...

I was just unclear about the request - whether it was to have a way to produce AM1-BCC results using MOPAC AM1 outputs (which `antechamber` does allow for) or to...

I welcome contributions like this, and these features might be of immediate use in implementing a first version of the Python interface to MOPAC, as I will be looking to...

NQH-flipper itself is mostly Python scripts and it is not distributed under an open-source license, so there are technical and legal barriers for any kind of direct incorporation into MOPAC....

I should ask for clarification: are you interested in constructing rotamers by selecting specific residues, or are you interested in automated selection of the "best" rotamer by some metric? I...

As a preliminary note, I have reproduced this INDO problem with random large molecules that I have lying around, so it does appear to be generic and only dependent on...

I am now having a hard time reproducing this problem in a debug setting that would allow me to fix it. I reproduce your crash with the pre-built executable on...

Multiple residues can be specified as a comma-separated list using one instance of the `OPT` keyword, as described in its [manual entry](http://openmopac.net/manual/opt_label.html) (e.g. `OPT("A2","A3")` instead of `OPT("A2") OPT("A3")`). Also, `OPT`...

Except for some narrowly targeted changes like the header, the output file structure has not changed between MOPAC2016 and the open-source version. All MOPAC calculations should end with an `ended...

That is a bug, and it is also rather unusual as the `== MOPAC DONE ==` statement is written to the output file just before the `ended normally` statement is...