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cp2k/tests/Fist/sample_psf
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Da Teng 6df1cbb34d
Forcefield: Add table potential type TABPOT
2022-10-07 18:11:36 +02:00
..
multi_frag_psf more and more closer to FE-PQA: empowering the MOL_SET feature.. now it is 2007-04-19 21:29:41 +00:00
2gly.psf new regtests for reaction path colvar 2010-01-25 17:24:51 +00:00
5dhfr_cube.psf
ace_ala_nme.psf 1st step for natively supporting AMBER files: reading coordinates in amber format. 2008-10-28 22:41:39 +00:00
acetone_cg.psf Forcefield: Add table potential type TABPOT 2022-10-07 18:11:36 +02:00
bromochloroamine.psf out of plane bends + regtests (Louis) 2009-11-23 14:22:14 +00:00
cubane.psf Three pigeons with one bean: Bug fix for PBC in coorect bondend electrostatics both 2007-06-05 22:20:53 +00:00
cycbut.psf
cyhex.psf
dcw.psf cleaning regtests : put files in the right place 2009-12-01 14:44:48 +00:00
deca_ala2.psf
gly.psf
h2o2_amber.psf
h2po4.psf
imp_test.psf out of plane bends + regtests (Louis) 2009-11-23 14:22:14 +00:00
iodine.psf cleaning regtests : put files in the right place 2009-12-01 14:44:48 +00:00
ipbv.psf
ipbv_flex.psf
loop.psf
mol.psf
N3_dye.psf splitted vibr.anal. subroutine added several restart possibilities to mode_selective 2008-02-29 13:02:00 +00:00
NaCl-H2O.psf
NaCl_wat.psf
nh3.psf
pentadiene.psf
silicon_cluster.psf
sio2.psf expanding the possibility of the exclusion lists for vdw and ei + regtest. (useful for forcefield 2009-11-27 10:40:44 +00:00
sod.psf Accepting patch of Toon [CP2K:119] about the exclusion lists vs periodic replicas.. added a new regtest 2007-06-04 17:11:11 +00:00
solute1.psf more and more closer to FE-PQA: empowering the MOL_SET feature.. now it is 2007-04-19 21:29:41 +00:00
solvent.psf more and more closer to FE-PQA: empowering the MOL_SET feature.. now it is 2007-04-19 21:29:41 +00:00
topo.psf
uo2_1x1x1.psf Shell Model : few more bug fix (in nonbonded and electrostatics).. now working.. 2007-07-05 16:31:56 +00:00
uo2_2x2x2.psf
wat125.psf
wat8192.psf
wat_96.psf fix bug affecting flexible cell stuff iff started from an orthorombic cell. 2008-07-11 15:35:45 +00:00
water_2.psf Added a rescale_forces section for bad starting geometries.. new regtest.. 2007-05-27 11:21:31 +00:00
water_tip4p.psf VIRTUAL SITE constraint. This allows for TIP4P water. Added regtest (patch 2008-12-09 16:18:01 +00:00