tinker9

tinker9 copied to clipboard

Fix number of cores for CC86-89

1

Fixed number of CUDA cores calculation for СС8.6-8.9.

aurbn

Dear Developers, Do you have any plans for python API in the future? Thank you.

thangckt

Some very simple documentation requests

3

Hi - Can I request/recommend some very simple modifications to the installation documentation? Namely, what compilers should be what? For example, I understand that the environment variable `CC` is interpreted...

markyoder

External Field

1

The potential energy with PBC is ill-defined. Tinker8 should write out a warning.

zhi-wang

Improve aplus

3

- [ ] optimize code paths - [ ] mixed precision GORDON 2

zhi-wang

Charge transfer energy does not agree between two versions of code

1

Hi @zhi-wang , I noted that my dynamic9 jobs failed with `ele-lambda` being 0 with the code of Feb 9. Error message is `Induced dipole not converged`. I compared a...

leucinw

Clean up code and docs for UREYBRADTERM which used to be UREYTERM

1

zhi-wang

zhi-wang

assigned to @roseane-reis and @jayponder

zhi-wang

Tinker9 does not print the density as well as Temperature like it use to give in Tinker-HP by using 'Verbose' keyword in key file.

heman3333