daniel
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961fa95f61
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do not overwrite tmp pmfs
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2020-07-06 11:47:18 +02:00 |
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daniel
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4f38e2a780
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reproduceable tmp pmfs
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2020-07-06 11:33:28 +02:00 |
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Daniel Bauer
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4b2a12f742
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Merge branch 'master' of https://github.com/danijoo/adaptiveumbrella
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2019-08-27 13:50:47 +02:00 |
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Daniel Bauer
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37d261638f
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allow 1 or 0 for mask
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2019-08-27 13:47:08 +02:00 |
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Daniel Bauer
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37e900dd91
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wham now uses automask
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2019-08-16 14:23:47 +02:00 |
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Daniel Bauer
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3f5100b779
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function to exclude frames
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2019-08-16 14:10:00 +02:00 |
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Daniel Bauer
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074d399984
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wham2d can now hide some output when verbose is set to False
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2019-07-31 13:10:14 +02:00 |
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Daniel Bauer
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f25288e4f5
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Update __init__.py
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2019-07-16 13:00:15 +02:00 |
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Daniel Bauer
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e226289cdd
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Update wham2d.py
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2019-07-16 12:59:49 +02:00 |
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Daniel Bauer
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a076a8de87
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set temperature for wham
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2019-07-16 12:57:18 +02:00 |
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Daniel Bauer
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c4ca1b4cc4
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version
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2018-06-27 11:20:32 +02:00 |
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Daniel Bauer
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7b3ca36061
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fix wham2d restart using data out of wham-2d bonds
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2018-06-27 11:18:17 +02:00 |
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Daniel Bauer
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093581656a
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fix borders
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2018-06-25 14:55:39 +02:00 |
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Daniel Bauer
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2a71da1059
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wham2d now uses minimal dimensios for wham exec
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2018-06-21 11:52:50 +02:00 |
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Daniel Bauer
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2805169885
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error code fix
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2018-06-20 22:50:28 +02:00 |
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Daniel Bauer
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4ed88297d4
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wham exit code
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2018-06-20 17:23:55 +02:00 |
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Daniel Bauer
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f330798c84
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generalized wham2d impl
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2018-06-20 14:57:47 +02:00 |
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danijoo
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3e05262c22
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remove non-ascii char from description
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2018-06-20 10:59:16 +02:00 |
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danijoo
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1da7f7a5f8
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Update README.md
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2018-06-20 10:58:47 +02:00 |
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Daniel Bauer
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1086ab2ec7
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readme fix
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2018-06-18 09:45:31 +02:00 |
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Daniel Bauer
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17ff1230c7
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Merge branch 'master' of https://github.com/danijoo/adaptiveumbrella
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2018-06-18 09:41:28 +02:00 |
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Daniel Bauer
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9a6f6f28c5
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version up
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2018-06-18 09:40:30 +02:00 |
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Daniel Bauer
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e52f8738d1
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flag to reset energy after each cycle
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2018-06-18 09:39:58 +02:00 |
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danijoo
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2fb3c605ea
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Update README.md
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2018-06-17 22:42:43 +02:00 |
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danijoo
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0c24b8b91f
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Update README.md
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2018-06-17 22:42:12 +02:00 |
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Daniel Bauer
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240d2b0028
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Merge branch 'master' of https://github.com/danijoo/adaptiveumbrella
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2018-06-17 22:40:31 +02:00 |
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Daniel Bauer
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510cc6f04b
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example
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2018-06-17 22:39:35 +02:00 |
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danijoo
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e796aadc92
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Update README.md
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2018-06-17 14:05:52 +02:00 |
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danijoo
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d7030d1441
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Create .travis.yml
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2018-06-17 14:01:44 +02:00 |
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Daniel Bauer
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f905853d29
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requirements.txt
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2018-06-17 14:01:18 +02:00 |
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Daniel Bauer
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3187ee7345
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some bugfixes
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2018-06-17 13:56:50 +02:00 |
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Daniel Bauer
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025f397bc1
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only sample neighboring windows
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2018-06-17 11:54:25 +02:00 |
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Daniel Bauer
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0c2cd3fc0a
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Merge branch 'master' of https://github.com/danijoo/adaptiveumbrella
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2018-06-17 10:55:45 +02:00 |
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Daniel Bauer
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0cce09b213
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update gromacs/wham2d example for dialanine
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2018-06-17 10:55:28 +02:00 |
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danijoo
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f92099dde7
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Update README.md
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2018-06-17 10:26:39 +02:00 |
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Daniel Bauer
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e298515a63
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remove unicode char
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2018-06-17 10:24:01 +02:00 |
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danijoo
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f7255959cf
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Update README.md
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2018-06-17 10:22:35 +02:00 |
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Daniel Bauer
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a4125a8771
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remove idea folder
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2018-06-17 10:10:06 +02:00 |
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Daniel Bauer
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778e2d08df
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refractoring
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2018-06-17 10:08:55 +02:00 |
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Daniel Bauer
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65fc1f6c35
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first running version
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2018-06-17 09:33:16 +02:00 |
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Daniel Bauer
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4ed7ea9410
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asd
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2018-06-16 15:29:44 +02:00 |
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Daniel Bauer
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8eb49bad8f
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WHAM2DRunner implementation
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2018-06-16 15:13:50 +02:00 |
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Daniel Bauer
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591193b5c4
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some refractoring and unit testing, now also works with more then 2 cvs
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2018-06-16 13:22:56 +02:00 |
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Daniel Bauer
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ddd874cd57
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initial commit
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2018-06-16 10:46:38 +02:00 |
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