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- add_custom_centroidbond_force for steered MD Python Package using Conda #922: Commit e542f1c pushed by RagnarB83
March 25, 2025 15:00 3m 28s NEW
NEW
March 25, 2025 15:00 3m 28s
crest interface: using alpb instead of gbsa Python Package using Conda #921: Commit 1a6fa0f pushed by RagnarB83
March 19, 2025 14:01 3m 33s NEW
NEW
March 19, 2025 14:01 3m 33s
- Updates to ASH_write_integralfile, MRCC_write_basic_inputfile Python Package using Conda #920: Commit 80fa0b8 pushed by RagnarB83
March 18, 2025 09:46 3m 15s NEW
NEW
March 18, 2025 09:46 3m 15s
respect interface: changes Python Package using Conda #919: Commit 89147a2 pushed by RagnarB83
March 6, 2025 07:33 3m 25s NEW
NEW
March 6, 2025 07:33 3m 25s
add_CV_restraint: now allows CN CV Python Package using Conda #918: Commit 79f52ed pushed by RagnarB83
March 5, 2025 14:56 3m 29s NEW
NEW
March 5, 2025 14:56 3m 29s
NEB update: removed tol_max_f and tol_rms_f options Python Package using Conda #917: Commit f14fe40 pushed by RagnarB83
March 4, 2025 09:49 3m 18s NEW
NEW
March 4, 2025 09:49 3m 18s
respect: fix Python Package using Conda #916: Commit 01fc9dd pushed by RagnarB83
March 3, 2025 08:52 3m 27s NEW
NEW
March 3, 2025 08:52 3m 27s
fix Python Package using Conda #915: Commit 3e4bc10 pushed by RagnarB83
March 3, 2025 08:44 3m 20s NEW
NEW
March 3, 2025 08:44 3m 20s
fix Python Package using Conda #914: Commit 7c753ec pushed by RagnarB83
March 3, 2025 08:43 3m 32s NEW
NEW
March 3, 2025 08:43 3m 32s
respect: basis set element support Python Package using Conda #913: Commit 0b8753e pushed by RagnarB83
March 3, 2025 08:39 3m 22s NEW
NEW
March 3, 2025 08:39 3m 22s
respect interface: parallelization cleanup Python Package using Conda #912: Commit 4471207 pushed by RagnarB83
March 3, 2025 08:35 3m 22s NEW
NEW
March 3, 2025 08:35 3m 22s
fixes Python Package using Conda #911: Commit cf64f7a pushed by RagnarB83
March 2, 2025 11:20 3m 24s NEW
NEW
March 2, 2025 11:20 3m 24s
fixes Python Package using Conda #910: Commit 0613835 pushed by RagnarB83
March 2, 2025 11:16 3m 18s NEW
NEW
March 2, 2025 11:16 3m 18s
fix Python Package using Conda #909: Commit 2ff17f3 pushed by RagnarB83
March 2, 2025 11:01 3m 18s NEW
NEW
March 2, 2025 11:01 3m 18s
fix Python Package using Conda #908: Commit 8f1013f pushed by RagnarB83
March 2, 2025 11:00 3m 21s NEW
NEW
March 2, 2025 11:00 3m 21s
fix Python Package using Conda #907: Commit ddc7c75 pushed by RagnarB83
March 2, 2025 10:59 3m 22s NEW
NEW
March 2, 2025 10:59 3m 22s
fix Python Package using Conda #906: Commit 92bb2e3 pushed by RagnarB83
March 2, 2025 10:58 1m 27s NEW
NEW
March 2, 2025 10:58 1m 27s
fix Python Package using Conda #905: Commit c4709bd pushed by RagnarB83
March 2, 2025 10:51 3m 17s NEW
NEW
March 2, 2025 10:51 3m 17s
fixes Python Package using Conda #904: Commit 530a606 pushed by RagnarB83
March 2, 2025 10:50 3m 24s NEW
NEW
March 2, 2025 10:50 3m 24s
respect: fixes Python Package using Conda #903: Commit f5bb51c pushed by RagnarB83
March 2, 2025 10:49 1m 26s NEW
NEW
March 2, 2025 10:49 1m 26s
respect: fixes Python Package using Conda #902: Commit 4fb009d pushed by RagnarB83
March 2, 2025 10:45 1m 25s NEW
NEW
March 2, 2025 10:45 1m 25s
respect: fixes Python Package using Conda #901: Commit 96bdc4c pushed by RagnarB83
March 2, 2025 10:18 1m 25s NEW
NEW
March 2, 2025 10:18 1m 25s
respect interface: fixes Python Package using Conda #900: Commit 76b1e7d pushed by RagnarB83
March 2, 2025 10:06 1m 25s NEW
NEW
March 2, 2025 10:06 1m 25s
- update to expl solvation with counterion scripts Python Package using Conda #899: Commit dca72b7 pushed by RagnarB83
March 2, 2025 09:59 1m 32s NEW
NEW
March 2, 2025 09:59 1m 32s
- example script for explicit solvation with counterion Python Package using Conda #898: Commit b6b03f4 pushed by RagnarB83
February 27, 2025 13:09 3m 24s NEW
NEW
February 27, 2025 13:09 3m 24s