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4mol.xyz
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Allowing MOL_SET with AMBER topology
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2009-10-17 19:11:31 +00:00 |
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acetone_cg.xyz
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Forcefield: Add table potential type TABPOT
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2022-10-07 18:11:36 +02:00 |
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c60.xyz
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added regtests for Fabio.. trying to trace back a possible problem for metadyn
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2009-02-20 17:18:48 +00:00 |
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dimer.xyz
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cleaning regtests : put files in the right place
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2009-12-01 14:44:48 +00:00 |
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H2O2.xyz
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Here we go.. Let's start with free energy methods.. UI implementation..
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2007-01-19 13:14:26 +00:00 |
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mfi.xyz
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Here we go.. Let's start with free energy methods.. UI implementation..
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2007-01-19 13:14:26 +00:00 |
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MOL.0.xyz
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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MOL.1.xyz
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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MOL.2.xyz
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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MOL.3.xyz
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new regtests for reaction path colvar
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2010-01-25 17:24:51 +00:00 |
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MOL.4.xyz
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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pc.xyz
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Allow multiple_unit_cell also for connectivity. Added 1 regtest based on
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2009-06-18 18:46:16 +00:00 |
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Si_1000.xyz
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FIST: add silicon EIP Stillinger-Weber and Tersoff models (#5095)
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2026-04-25 15:11:05 +02:00 |
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sio2.xyz
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Unset executable flag [ci skip]
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2019-11-20 14:47:56 +01:00 |
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sod.xyz
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Accepting patch of Toon [CP2K:119] about the exclusion lists vs periodic replicas.. added a new regtest
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2007-06-04 17:11:11 +00:00 |
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sod_1.xyz
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bug fix for full periodicity (problem pointed out by Joost).. Bug fix in the
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2007-06-04 22:21:13 +00:00 |
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TNF2.xyz
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fixing input references..
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2007-08-28 13:13:23 +00:00 |
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uo2_displ.xyz
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Bug fix in counting external constraints for 3x3 and 4x6.. resetting 4 regtests.
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2007-03-19 19:27:46 +00:00 |
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uo2_displ_12.xyz
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Shell Model : few more bug fix (in nonbonded and electrostatics).. now working..
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2007-07-05 16:31:56 +00:00 |
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wandI.xyz
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cleaning regtests : put files in the right place
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2009-12-01 14:44:48 +00:00 |
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wat125.xyz
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Here we go.. Let's start with free energy methods.. UI implementation..
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2007-01-19 13:14:26 +00:00 |
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water_2.xyz
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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water_2_TS.xyz
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Dimer Method: first version working with SD. Cleaning and reorganization of the
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2008-01-20 23:25:00 +00:00 |
