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0dc9b31620
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import updated version of tinker2lmp from @sjplimp. fix whitespace.
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2022-07-29 19:11:25 -04:00 |
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212048d4cc
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modernize tinker2lmp scripts so they run with both python2.7 and python3.x
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2022-07-05 08:09:24 -04:00 |
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ea3467ab32
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benchmarking of replicated systems
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2022-06-01 13:19:47 -06:00 |
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501ef071c5
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revert to original pitorsion code
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2022-04-21 10:06:53 -06:00 |
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ee74d9761c
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reorder pitorsion atoms
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2022-04-20 09:41:06 -06:00 |
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d0af0fa456
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turn off terms for both amoeba and hippo
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2022-04-08 16:51:08 -06:00 |
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7a32832b88
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bug fixes
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2022-03-15 09:35:42 -06:00 |
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1dda3055c2
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enable tinker2lmp.py to generate bitorsions
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2022-03-14 14:31:03 -06:00 |
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bbe065e649
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initial version of fix pitorsion
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2022-03-09 15:37:19 -07:00 |
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64becd5642
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move UB bonds to angle amoeba
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2022-03-08 13:28:11 -07:00 |
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7087dfc019
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bug fix for enumerating Urey-Bradley bonds
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2022-03-07 11:02:44 -07:00 |
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60b7da84db
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add comment of something to check
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2022-03-04 13:56:55 -07:00 |
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85d4312703
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add pitorsions to tinker2lmp.py
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2022-03-04 13:52:04 -07:00 |
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1f456a447c
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add support for Urey-Bradley H-H bonds
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2022-03-03 09:23:33 -07:00 |
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