tinker9

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Spatial::LSTCAP

1

Hi I am getting following error during minimization ` Terminating with uncaught exception : An internal array in Spatial requested 55350 elements, but only 52896 (48*1102) were allocated. Please incrso...

mayank-kohli

Hi, I just noticed that the keyword SAVE-CYCLE is not working in TINKER9. Whatever I do, the _.arc file is written instead of the _.001 and/or _.001u etc files (the...

jacekkozuch

Tinker9 issue

1

I have successfully installed both tinker8 and tinker9. Using GPU in tinker9 really speeds up calculations, thank you! However, I run into a problem. When I tried to minimize a...

petraskun

I am interested in running Tinker9 with a bond in the molecule oriented along the Z axis of the box. Is it possible to do that? I have read the...

cdpoon

don't print out temperature during nvt ensemble simulation

5

this is what my log file print out during nvt ensemble simulation: ``` Instantaneous Values for Frame Saved at 50000 Dynamics Steps Current Time 100.00000000 Picosecond Current Potential -173120.84820761 Kcal/mole...

Cynthia-0807

No charge-charge interaction calculation

1

I found a bug in Tinker9. When I use the keyword 'NONBONDTERM ONLY' in the .key file, Tinker9 only calculates van der Waals term and charge-charge interaction is always zero....

mircodaniel

Bumps [certifi](https://github.com/certifi/python-certifi) from 2022.12.7 to 2023.7.22. Commits 8fb96ed 2023.07.22 afe7722 Bump actions/setup-python from 4.6.1 to 4.7.0 (#230) 2038739 Bump dessant/lock-threads from 3.0.0 to 4.0.1 (#229) 44df761 Hash pin Actions and...

dependabot[bot]

Bumps [pygments](https://github.com/pygments/pygments) from 2.12.0 to 2.15.0. Release notes Sourced from pygments's releases. 2.15.0 Added lexers: Carbon (#2362, #2365, #2366, #2367, #2368, #2369, #2370) Dax (#2335, #2345) MediaWiki Wikitext (#2373, #827)...

dependabot[bot]

Hello! Is it possible to realize tinker scan for GPU? Thank you!

tiny-ynn

Bumps [requests](https://github.com/psf/requests) from 2.27.1 to 2.31.0. Release notes Sourced from requests's releases. v2.31.0 2.31.0 (2023-05-22) Security Versions of Requests between v2.3.0 and v2.30.0 are vulnerable to potential forwarding of Proxy-Authorization...

dependabot[bot]