Zobrazeno 1 - 10
of 35
pro vyhledávání: '"Open Force Field Initiative"'
This is a keynote presentation at the 5th Open Force Field Workshop (virtual meeting) providing a progress update for the past year and the near-future plans for force field and infrastructure development.
Research supported by NIH R01 GM132386.
Research supported by NIH R01 GM132386.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50d5307ec901179f9909ca95523c1543
Autor:
Horton, Joshua, Cole, Daniel, Anwar, Jamshed, Boothroyd, Simon, Mobley, David, Wagner, Jeffrey
A progress update on the OpenFF-BespokeFit packagewas delivered to the Open Force Field Initiative advisory board.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59f6595e00cd6a73e6f54e18a8b87ab8
This is a keynote presentation at the 4th Open Force Field Workshop (virtual meeting) providing a progress update for the past year and the near-future plans for force field and infrastructure development.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36988dc71cffd9b2312cda22d7180e31
Autor:
Chodera, J. D.
This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: This talk provides an overview of potential future directions in force field development within the Open Force Field Initiative. These include self-consistent paramet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d543d919b9fe73b5bb8ee2e6ae22943a
Autor:
Shirts, Michael R.
This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: An overview of the aims for force field development proposed in the NIH grant awarded to the Open Force Field Initiative.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97b8d366abbbab476c96c9bfb5477ff0
Autor:
Mobley, David L.
This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: I’ll briefly discuss where we are now relative to where we were at the last meeting, and what our near-term horizon looks like for future developments. This will in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ff3ba1315cfef6107e0b2f45b4e76e2
Autor:
Cerutti, David
This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: An overview of the recent Amber force field(s) development, in particular ff15ipq, and use of CMAP corrections.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3535542ba6602b2b9c0a37cb754ade1
Autor:
Madin, Owen
This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: I’ll discuss our interest in using Bayesian inference to make decisions about non-bonded interactions, and our planned usage of surrogate models to achieve this. I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a29aeada53f881b1027a610f67ef3b0
Autor:
Jang, Hyesu
This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: Valence parameter re-fitting was done with (1) parameter definition adjustments and (2) newly designed QM training set and the validation of improved performance was
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ff88cb85bf55550945775219268d85f
Autor:
Wang, Yuanqing
This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: By using graph neural networks capable of automatically perceiving chemical environments and directly producing parameters for a fast classical potential, we show it
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c478f0ee254023c4ba01eefd1d7e684