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2gly.pdb
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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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5dhfr_cube.pdb
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Protein benchmark. (charge/impr not corrected yet)
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2005-02-04 19:11:15 +00:00 |
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5dhfr_cube_types.pdb
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ca. 23,000 empty lines removed
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2006-12-08 23:37:10 +00:00 |
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aala.pdb
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Another example to play with.
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2005-01-14 00:28:10 +00:00 |
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acn.pdb
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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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arginine.pdb
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New connectivity generation routines (linear scaling).. faster.. more robust than older one.
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2006-09-19 16:37:41 +00:00 |
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butane.pdb
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FIXING PDB FORMAT.
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2005-01-17 11:17:49 +00:00 |
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C11H24.pdb
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Longer alkane chain example
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2005-01-21 23:26:17 +00:00 |
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cubane_0.pdb
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Three pigeons with one bean: Bug fix for PBC in coorect bondend electrostatics both
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2007-06-05 22:20:53 +00:00 |
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cubane_15.pdb
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Three pigeons with one bean: Bug fix for PBC in coorect bondend electrostatics both
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2007-06-05 22:20:53 +00:00 |
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cycbut.pdb
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added a regtest for 4-membered rings
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2006-05-30 11:08:22 +00:00 |
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cyhex.pdb
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bug fix for onfo for 5 and 6 membered rings.. introducing 2 specific regtests..
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2006-05-24 20:41:46 +00:00 |
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deca_ala.pdb
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Update the resiude column for use with para_res
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2005-02-02 18:03:27 +00:00 |
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ethene.pdb
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PDB files for sample inputs
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2004-10-26 17:27:30 +00:00 |
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full_system.pdb
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more and more closer to FE-PQA: empowering the MOL_SET feature.. now it is
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2007-04-19 21:29:41 +00:00 |
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gly.pdb
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Bug fix for onfo. Fully conforming amber results to FIST results. introduced few
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2006-06-02 17:27:06 +00:00 |
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glyala_wat.pdb
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common debug routine for all methods (specific one for FIST in the attic in case
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2008-06-08 09:55:39 +00:00 |
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h2o2_amber.pdb
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Bug fix for 1-4, 1-3 and 1-2 interactions..
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2006-05-31 17:51:59 +00:00 |
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h2po4.pdb
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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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ipbv.pdb
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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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loop.pdb
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introducing a small test case as the nasty's Joost one to check the presence of
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2006-05-10 15:59:11 +00:00 |
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mol.pdb
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Bug fix for onfo. Fully conforming amber results to FIST results. introduced few
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2006-06-02 17:27:06 +00:00 |
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multi_frag.pdb
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more and more closer to FE-PQA: empowering the MOL_SET feature.. now it is
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2007-04-19 21:29:41 +00:00 |
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NaCl-H2O.pdb
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Recovering Metadynamics in CP2K.. bug fix for waring in set_atm_mass and set_bond also for CP2K and
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2005-12-19 11:10:41 +00:00 |
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NaCl.pdb
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Regtest for Fumi-Tosi potential
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2005-09-13 10:29:30 +00:00 |
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NaCl_wat.pdb
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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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nacl_wat_again.pdb
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avoid problems with filename case on darwin (NaCl_wat.pdb and nacl_wat.pdb)
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2008-10-30 07:52:32 +00:00 |
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NH3.pdb
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NH3
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2005-02-08 20:01:20 +00:00 |
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NH3_1.pdb
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Moved the previous implementation of RESTRAINT to one using COLVAR.. restraints are
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2006-08-18 13:12:50 +00:00 |
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nh3_1mol.pdb
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changed xas input due to sources changes, added one regtest for the restart of xas calculations, changed coordinates file name (nh3.pdb) that was not recognized by mac os x because it was equal to NH3.pdb, but for the use of capitals.
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2007-12-05 12:14:21 +00:00 |
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NH3_WAT.pdb
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Bug fix in restart for fixed atoms when atoms are on different kind of molecules..
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2007-05-29 09:49:18 +00:00 |
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pentadiene.pdb
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bug fix for onfo for 5 and 6 membered rings.. introducing 2 specific regtests..
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2006-05-24 20:41:46 +00:00 |
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silicon_cluster.pdb
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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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water_1.pdb
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PDB files for sample inputs
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2004-10-26 17:27:30 +00:00 |
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water_2.pdb
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PDB files for sample inputs
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2004-10-26 17:27:30 +00:00 |
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water_2s.pdb
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new reordering algorithm (to activate it use REORDER in GENERATE section). i
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2006-10-06 14:28:52 +00:00 |
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water_tip4p.pdb
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VIRTUAL SITE constraint. This allows for TIP4P water. Added regtest (patch
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2008-12-09 16:18:01 +00:00 |
