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Pull requests: marrink-lab/polyply_1.0

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Pull requests list

Fix/157
#161 opened Nov 5, 2021 by fgrunewald Draft updated Nov 8, 2021
update links for abitrary ether vinyl combinations
#216 opened Apr 23, 2022 by fgrunewald Loading… updated Apr 23, 2022
1 of 4 tasks
Merge top
#249 opened Aug 3, 2022 by fgrunewald Loading… updated Aug 17, 2022
Tool wrapper
#265 opened Sep 2, 2022 by fgrunewald Draft updated Sep 2, 2022
raise warning if geometry is out of bounds enhancement New feature or request
#270 opened Sep 7, 2022 by fgrunewald Loading… updated Sep 12, 2022
Contribute PVA OPLS-AA/LigParGen .ff file
#324 opened May 24, 2023 by ricalessandri Loading… updated Jun 12, 2023
[3] Prepare support for multiple backmapping protocols DNA_extension Part of the DNA extension project
#340 opened Aug 15, 2023 by jan-stevens Loading… updated Aug 21, 2023
[4] Implement frame based backmapping DNA_extension Part of the DNA extension project
#341 opened Aug 15, 2023 by jan-stevens Loading… updated Dec 21, 2023
Sang nanoparticle
#286 opened Nov 29, 2022 by MDSYN2019 Loading… updated Jan 10, 2024
Contribute OPLS/CM1A (LigParGen) model for PMMA
#360 opened Feb 19, 2024 by ricalessandri Loading… updated Feb 19, 2024
Contribute OPLS/CM1A (LigParGen) model for PS
#361 opened Feb 27, 2024 by ricalessandri Loading… updated Feb 27, 2024
Convert itp files to ff files enhancement New feature or request
#327 opened Jun 16, 2023 by fgrunewald Loading… updated Mar 20, 2024
7 of 9 tasks
[2] Add/ol21 DNA_extension Part of the DNA extension project
#301 opened Feb 8, 2023 by fgrunewald Loading… updated Jun 6, 2024
1 task done
Add [10.1021/jacsau.4c00276] polymers to the polyply library
#378 opened Jul 6, 2024 by ricalessandri Loading… updated Jul 8, 2024
1 of 3 tasks
Cgsmiles 1
#377 opened Jul 3, 2024 by fgrunewald Loading… updated Jul 18, 2024
Implementation of the GEN_FF workflow
#383 opened Aug 14, 2024 by fgrunewald Loading… updated Nov 21, 2024
Fix/214
#248 opened Aug 2, 2022 by fgrunewald Draft updated Nov 25, 2024
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