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cp2k/tests/Fist/sample_pot
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Ole Schütt 152324274f Remove/Rename/Tweak spurious input files
2023-12-18 22:41:19 +01:00
..
multi_frag_pot more and more closer to FE-PQA: empowering the MOL_SET feature.. now it is 2007-04-19 21:29:41 +00:00
2gly.pot new regtests for reaction path colvar 2010-01-25 17:24:51 +00:00
aala.pot Another example to play with. 2005-01-14 00:28:10 +00:00
ace_ala_nme.2.pot 2nd step for natively supporting AMBER files: reading the connectivity from the 2008-10-29 17:39:33 +00:00
ace_ala_nme.pot 1st step for natively supporting AMBER files: reading coordinates in amber format. 2008-10-28 22:41:39 +00:00
acn.pot bug fix 2008-10-24 17:08:59 +00:00
acn_respa.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
arginine.pot New connectivity generation routines (linear scaling).. faster.. more robust than older one. 2006-09-19 16:37:41 +00:00
butane.pot Modified the butane.pot to be used also for other molecules... 2005-01-22 23:52:29 +00:00
charmm.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
cubane.pot Three pigeons with one bean: Bug fix for PBC in coorect bondend electrostatics both 2007-06-05 22:20:53 +00:00
cycbut.pot added a regtest for 4-membered rings 2006-05-30 11:08:22 +00:00
cyhex.pot bug fix for onfo for 5 and 6 membered rings.. introducing 2 specific regtests.. 2006-05-24 20:41:46 +00:00
deca_ala.pot Add fake IMPR entry to help start debugging IMPR 2004-10-29 20:37:40 +00:00
ethene_fake.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
full_system.pot more and more closer to FE-PQA: empowering the MOL_SET feature.. now it is 2007-04-19 21:29:41 +00:00
gly.pot Bug fix for onfo. Fully conforming amber results to FIST results. introduced few 2006-06-02 17:27:06 +00:00
h2o2_amber.pot Bug fix for 1-4, 1-3 and 1-2 interactions.. 2006-05-31 17:51:59 +00:00
h2po4.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
loop.pot introducing a small test case as the nasty's Joost one to check the presence of 2006-05-10 15:59:11 +00:00
mol.pot Bug fix for onfo. Fully conforming amber results to FIST results. introduced few 2006-06-02 17:27:06 +00:00
N3_dye.pot splitted vibr.anal. subroutine added several restart possibilities to mode_selective 2008-02-29 13:02:00 +00:00
NaCl-H2O.pot Testing NaCl (BHMFT) + H2O 2005-09-13 22:18:38 +00:00
NaCl_wat.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
nacl_wat_again.pot avoid problems with filename case on darwin (NaCl_wat.pdb and nacl_wat.pdb) 2008-10-30 07:52:32 +00:00
nh3.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
par_all22_prot.pot Remove/Rename/Tweak spurious input files 2023-12-18 22:41:19 +01:00
par_all27_prot_lipid.pot Remove/Rename/Tweak spurious input files 2023-12-18 22:41:19 +01:00
pentadiene.pot bug fix for onfo for 5 and 6 membered rings.. introducing 2 specific regtests.. 2006-05-24 20:41:46 +00:00
pot_bend.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
pot_bond.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
pot_onfo.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
pot_tor.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
pot_ub.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00
wat125.pot fixing PSF format (now youcan specify UPSF (unformatted read of PSF) and PSF (formatted read) with CHARMM style) 2006-10-11 13:24:41 +00:00
water.pot TIP3 potential 2004-10-28 18:11:46 +00:00
water_fake.pot Here we go.. Let's start with free energy methods.. UI implementation.. 2007-01-19 13:14:26 +00:00