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2c7badfa43
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debug for improper amoeba
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2022-04-13 17:05:44 -06:00 |
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01864189c7
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dynamics testing
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2022-04-12 12:54:23 -06:00 |
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d9b34d5018
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more sign flipping
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2022-04-11 17:03:49 -06:00 |
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0e49bbe710
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recreate data files with different angle ordering method
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2022-04-08 17:16:12 -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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3039d10742
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new key files for water box example
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2022-04-08 15:00:54 -06:00 |
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7ec3017b85
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recreate data files for water examples
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2022-03-31 15:17:08 -06:00 |
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d104070066
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add option for dynamics to in.ubiquitin
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2022-03-30 17:15:18 -06:00 |
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841931b92b
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fleshing out bitorsion fix
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2022-03-29 14:09:17 -06:00 |
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ab82590437
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change name of 2 new fixes to include amoeba
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2022-03-15 13:40:29 -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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1d86b3e270
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reading of bitorsion data file
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2022-03-14 18:08:14 -06:00 |
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90b33a1a3a
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changed bookkeeping of forces
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2022-03-10 16:41:58 -07:00 |
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0658844e04
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first working version of fix pitorsion
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2022-03-10 16:00:05 -07:00 |
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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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844ea0ab8e
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UB testing
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2022-03-08 15:37:16 -07:00 |
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c62f6a3ad0
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remove a data file with UB bonds
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2022-03-08 13:28:54 -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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5c10b621b3
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add pitorion logic to new fix
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2022-03-07 10:31:09 -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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6c85c7f7da
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tweak input test script
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2021-12-20 11:50:11 -07:00 |
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7bfc2f2b8f
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angle amoeba with cross-term
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2021-12-16 08:38:23 -07:00 |
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c479d78854
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add stretch-bend cross term
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2021-12-15 16:34:28 -07:00 |
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657fcfa30d
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added support for dihedral (torsion) calcs
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2021-10-19 17:29:53 -06:00 |
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7eba439388
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add special_bonds command to water examples
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2021-09-27 14:29:11 -06:00 |
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c0b31c4384
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remove unneeded file
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2021-08-26 15:10:10 -06:00 |
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9f46071226
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fix example problems
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2021-08-26 15:09:27 -06:00 |
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bed13d9c63
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simply example scripts
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2021-08-25 14:09:58 -06:00 |
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b2b807f9b9
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initial version of AMOEBA/HIPPO force field files
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2021-08-25 13:53:31 -06:00 |
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