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mzott / Psi4-OpenMM-Interface

Minimal interface between Psi4 and OpenMM that allows passing of molecular systems between each program. Additionally, some helpful tools are included such as spherical addition of solvent (because adding solvent other than water doesn't work with addSolvent in OpenMM), calculation of bond lengths, angles, dihedrals, and unique conformation searching.
BSD 3-Clause "New" or "Revised" License
8 stars 4 forks source link

license #2

Closed loriab closed 4 years ago

loriab commented 4 years ago

Hi Mike,

Would you have time to slap a license onto this repo? Perhaps BSD-3-Clause or LGPL-3.0.

Or only if you want nothing further to do with the repo, you could transfer it to user cdsgroup. I'm not likely to be making further update requests -- the license is just to complete a table for a paper.

mzott commented 4 years ago

Hey Lori,

If you let me know what to do then I can do this. A bit Rusty since I've went over to the synthetic side!

Mike

On Tue, Feb 11, 2020, 4:34 PM Lori A. Burns notifications@github.com wrote:

Hi Mike,

Would you have time to slap a license onto this repo? Perhaps BSD-3-Clause or LGPL-3.0.

Or only if you want nothing further to do with the repo, you could transfer it to user cdsgroup. I'm not likely to be making further update requests -- the license is just to complete a table for a paper.

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/mzott/Psi4-OpenMM-Interface/issues/2?email_source=notifications&email_token=AEVLNO3ABA4ZSORNSNMAG33RCM7X7A5CNFSM4KTOVHS2YY3PNVWWK3TUL52HS4DFUVEXG43VMWVGG33NNVSW45C7NFSM4IMYRNRQ, or unsubscribe https://github.com/notifications/unsubscribe-auth/AEVLNO2YRMNEHVAN7ZX4Y3DRCM7X7ANCNFSM4KTOVHSQ .

loriab commented 4 years ago

Thanks, Mike.

Pretty much, take a file like this, edit the third line, and put it in a file called LICENSE at the top level of your repo. You can probably do it purely through the GitHub web interface -- no clone required.

mzott commented 4 years ago

Sorry it took a while but I merged the request. Thanks!

Mike

On Tue, Feb 11, 2020, 4:45 PM Lori A. Burns notifications@github.com wrote:

Thanks, Mike.

Pretty much, take a file like this https://raw.githubusercontent.com/MolSSI/QCElemental/master/LICENSE, edit the third line, and put it in a file called LICENSE at the top level of your repo. You can probably do it purely through the GitHub web interface -- no clone required.

— You are receiving this because you commented. Reply to this email directly, view it on GitHub https://github.com/mzott/Psi4-OpenMM-Interface/issues/2?email_source=notifications&email_token=AEVLNOYWQIIQULAFG4LAZATRCNBC5A5CNFSM4KTOVHS2YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOELO2BYA#issuecomment-584949984, or unsubscribe https://github.com/notifications/unsubscribe-auth/AEVLNOYZH767PYRVMAEJ6GTRCNBC5ANCNFSM4KTOVHSQ .

loriab commented 4 years ago

Perfect, thanks. Now GH recognizes the license on the front page above "Clone and Download".

There was interest from an external entity for continuing your work here. Will let you know and consult with you on any developments.

mzott commented 4 years ago

Cool, thanks for the update! Would be interesting to see better methods be developed based on qmmm. Now my computational chemistry is mostly limited to computing bond strengths in inorganic complexes but this requires an entropy correction that is mediocre at best and has no contributions from solvation.

Mike

On Tue, Feb 18, 2020, 4:16 PM Lori A. Burns notifications@github.com wrote:

Perfect, thanks. Now GH recognizes the license on the front page above "Clone and Download".

There was interest from an external entity for continuing your work here. Will let you know and consult with you on any developments.

— You are receiving this because you modified the open/close state. Reply to this email directly, view it on GitHub https://github.com/mzott/Psi4-OpenMM-Interface/issues/2?email_source=notifications&email_token=AEVLNO6Z7FU2VE2XQW2XHRTRDR26JA5CNFSM4KTOVHS2YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEMF3KKA#issuecomment-587969832, or unsubscribe https://github.com/notifications/unsubscribe-auth/AEVLNOZOGMASIBUISTQHYKLRDR26JANCNFSM4KTOVHSQ .