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Fixed all the water models (SPC, SPC/E, TIP3P, TIP5P). They should a… CodeQL #287: Commit f027da1 pushed by jewettaij
December 7, 2024 08:11 2m 42s master
master
December 7, 2024 08:11 2m 42s
fixed the innaccurate mass and charge in the water models that come w… CodeQL #286: Commit 9dea361 pushed by jewettaij
December 7, 2024 03:15 2m 42s master
master
December 7, 2024 03:15 2m 42s
CodeQL CodeQL #285: Scheduled
December 6, 2024 08:51 2m 59s master
master
December 6, 2024 08:51 2m 59s
replaced rattle-->shake in the documentation. (I already changed it … CodeQL #284: Commit b6e6cb1 pushed by jewettaij
December 6, 2024 06:16 2m 48s master
master
December 6, 2024 06:16 2m 48s
corrected some docs CodeQL #283: Commit 0c27933 pushed by jewettaij
December 5, 2024 20:49 2m 49s master
master
December 5, 2024 20:49 2m 49s
corrected some docs CodeQL #282: Commit a2f72f1 pushed by jewettaij
December 5, 2024 20:43 2m 47s master
master
December 5, 2024 20:43 2m 47s
corrected the README file CodeQL #281: Commit 77001a3 pushed by jewettaij
December 5, 2024 16:48 2m 55s master
master
December 5, 2024 16:48 2m 55s
Fixed 2 serious problems in all of the water examples: 1) replaced "f… CodeQL #280: Commit f4f795f pushed by jewettaij
December 5, 2024 07:55 2m 50s master
master
December 5, 2024 07:55 2m 50s
fixed issue #100 (corrected example comments describing pressure cond… CodeQL #279: Commit ec1b631 pushed by jewettaij
December 4, 2024 18:38 2m 55s master
master
December 4, 2024 18:38 2m 55s
addressed the concerns of issue #98 (confusing example explanation) CodeQL #278: Commit 092e533 pushed by jewettaij
December 4, 2024 17:35 3m 5s master
master
December 4, 2024 17:35 3m 5s
updated version info CodeQL #277: Commit 8d8e112 pushed by jewettaij
December 4, 2024 07:58 2m 32s master
master
December 4, 2024 07:58 2m 32s
Corrected serious mistakes in the improper interactions defined in th… CodeQL #276: Commit e56e240 pushed by jewettaij
December 4, 2024 07:45 2m 44s master
master
December 4, 2024 07:45 2m 44s
several cosmetic changes including corrections to documentation as we… CodeQL #275: Commit e10f1f2 pushed by jewettaij
December 4, 2024 02:32 2m 40s master
master
December 4, 2024 02:32 2m 40s
updated version info CodeQL #274: Commit 5f67691 pushed by jewettaij
December 3, 2024 08:48 2m 40s master
master
December 3, 2024 08:48 2m 40s
corrected the impropers in oplsaa.lt. (I commented out the "allenes … CodeQL #273: Commit 1c57100 pushed by jewettaij
December 3, 2024 08:26 2m 46s master
master
December 3, 2024 08:26 2m 46s
updated (most of) the OPLS and LOPLS examples for compatibility with … CodeQL #272: Commit 84505d7 pushed by jewettaij
December 3, 2024 07:08 2m 48s master
master
December 3, 2024 07:08 2m 48s
changed atom type names from "C⋄" to "C~", which is easier to type CodeQL #271: Commit 7fd79fc pushed by jewettaij
December 3, 2024 03:13 2m 38s master
master
December 3, 2024 03:13 2m 38s
changed oplsaa2lt.py to require atom type names to be 2-characters lo… CodeQL #270: Commit f1b61d9 pushed by jewettaij
December 3, 2024 02:12 2m 36s master
master
December 3, 2024 02:12 2m 36s
updated README CodeQL #269: Commit dc056ef pushed by jewettaij
December 2, 2024 15:43 3m 30s master
master
December 2, 2024 15:43 3m 30s
OPLSAA atom names have been simplified (for example: "@atom:145_bCA_a… CodeQL #268: Commit 4a3ae27 pushed by jewettaij
December 2, 2024 05:19 2m 33s master
master
December 2, 2024 05:19 2m 33s
The oplsaa2lt.py force-field converter now generates .lt files contai… CodeQL #267: Commit c5503b6 pushed by jewettaij
December 2, 2024 05:06 2m 46s master
master
December 2, 2024 05:06 2m 46s
Merge pull request #107 from DrDomenicoMarson/master CodeQL #266: Commit 2f62bd9 pushed by jewettaij
December 2, 2024 04:42 2m 47s master
master
December 2, 2024 04:42 2m 47s
added the "-report_duplicates" which warns the user when multiple bon… CodeQL #265: Commit 361f9cc pushed by jewettaij
December 2, 2024 04:15 2m 38s master
master
December 2, 2024 04:15 2m 38s
Add bonded_type information in the comment of each atom in the charges section CodeQL #264: Pull request #107 opened by DrDomenicoMarson
November 29, 2024 13:53 2m 42s DrDomenicoMarson:master
DrDomenicoMarson:master
November 29, 2024 13:53 2m 42s
CodeQL CodeQL #263: Scheduled
November 29, 2024 08:51 2m 51s master
master
November 29, 2024 08:51 2m 51s