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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
futzing with badges CodeQL #262: Commit 9b29953 pushed by jewettaij
November 29, 2024 06:15 2m 40s master
master
November 29, 2024 06:15 2m 40s
futzing with badges CodeQL #261: Commit ddaff9e pushed by jewettaij
November 29, 2024 06:13 2m 47s master
master
November 29, 2024 06:13 2m 47s
added an extra _ before the duplicate counter in oplsaa2lt.py (BOSS f… CodeQL #260: Commit 062e85e pushed by jewettaij
November 29, 2024 05:33 2m 31s master
master
November 29, 2024 05:33 2m 31s
oplsaa2lt.py working now (duplicate by type lines are still commented… CodeQL #259: Commit 0426385 pushed by jewettaij
November 29, 2024 02:11 2m 38s master
master
November 29, 2024 02:11 2m 38s
lttree_check no longer complains when "by type" sections have comment… CodeQL #258: Commit 1a88981 pushed by jewettaij
November 29, 2024 02:08 2m 44s master
master
November 29, 2024 02:08 2m 44s
updated version info in setup.py CodeQL #257: Commit fedb276 pushed by jewettaij
November 26, 2024 22:11 2m 36s master
master
November 26, 2024 22:11 2m 36s
fixed a mistake in the OPLSAA(2008) improper params. The improper fo… CodeQL #256: Commit 2f09252 pushed by jewettaij
November 25, 2024 07:19 2m 36s master
master
November 25, 2024 07:19 2m 36s
CodeQL CodeQL #255: Scheduled
November 22, 2024 08:51 2m 46s master
master
November 22, 2024 08:51 2m 46s
CodeQL CodeQL #254: Scheduled
November 15, 2024 08:49 2m 46s master
master
November 15, 2024 08:49 2m 46s
CodeQL CodeQL #253: Scheduled
November 8, 2024 08:47 2m 46s master
master
November 8, 2024 08:47 2m 46s
CodeQL CodeQL #252: Scheduled
November 1, 2024 08:48 3m 23s master
master
November 1, 2024 08:48 3m 23s
oplsaa2lt.py no longer tries to retrieve files using URLs. README.md… CodeQL #251: Commit 8f102de pushed by jewettaij
October 26, 2024 04:46 3m 15s master
master
October 26, 2024 04:46 3m 15s
renamed/moved parameters files. Added some README files. Changed th… CodeQL #250: Commit 5276e6c pushed by jewettaij
October 26, 2024 03:51 3m 16s master
master
October 26, 2024 03:51 3m 16s