lammps

benzene-class1.data

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

benzene-class1.data2

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

benzene-class1.data3

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

benzene-class2a.data

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

benzene-class2a.data2

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

benzene-class2b.data

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

benzene-class2b.data2

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

cnt-hexagonal-class1.data

update data file with pre-style marker versions

2014-03-07 15:02:30 +01:00

cnt-hexagonal-class1.data2

update data file with pre-style marker versions

2014-03-07 15:02:30 +01:00

cnt-hexagonal-class2a.data

update data file with pre-style marker versions

2014-03-07 15:02:30 +01:00

cnt-hexagonal-class2a.data2

update data file with pre-style marker versions

2014-03-07 15:02:30 +01:00

cnt-hexagonal-class2b.data

update data file with pre-style marker versions

2014-03-07 15:02:30 +01:00

cnt-hexagonal-class2b.data2

update data file with pre-style marker versions

2014-03-07 15:02:30 +01:00

crambin-class1.data

finish conversion of original reference inputs to new scheme

2013-07-12 17:49:02 +02:00

crambin-class1.data2

finish conversion of original reference inputs to new scheme

2013-07-12 17:49:02 +02:00

ethane-class1.data

update reference data after implementing write_data into class2 impropers

2013-07-12 13:44:37 +02:00

ethane-class1.data2

update reference data after implementing write_data into class2 impropers

2013-07-12 13:44:37 +02:00

ethane-class2a.data

update class2 reference output for ethane after bugfix

2013-07-12 15:18:06 +02:00

ethane-class2a.data2

update class2 reference output for ethane after bugfix

2013-07-12 15:18:06 +02:00

ethane-class2b.data

update class2 reference output for ethane after bugfix

2013-07-12 15:18:06 +02:00

ethane-class2b.data2

update class2 reference output for ethane after bugfix

2013-07-12 15:18:06 +02:00

ethane-oplsaa.data

import and adapt changes from jeff greathouse to support opls-aa

2013-08-02 13:13:01 +02:00

ethane-oplsaa.data2

import and adapt changes from jeff greathouse to support opls-aa

2013-08-02 13:13:01 +02:00

h2-h2o-class1.data

update reference data for shifted boxes

2013-07-12 09:29:45 +02:00

h2-h2o-class1.data2

update reference data for shifted boxes

2013-07-12 09:29:45 +02:00

h2-h2o-class2b.data

update reference data for shifted boxes

2013-07-12 09:29:45 +02:00

h2-h2o-class2b.data2

update reference data for shifted boxes

2013-07-12 09:29:45 +02:00

hap_crystal-class1.data

added new test case for class1 and class2

2013-10-08 18:34:35 +02:00

hap_crystal-class1.data2

added new test case for class1 and class2

2013-10-08 18:34:35 +02:00

hap_crystal-class2b.data

added new test case for class1 and class2

2013-10-08 18:34:35 +02:00

hap_crystal-class2b.data2

added new test case for class1 and class2

2013-10-08 18:34:35 +02:00

hydrogen-class1.data

update reference data after implementing write_data into class2 impropers

2013-07-12 13:44:37 +02:00

hydrogen-class1.data2

update reference data files to corrected versions

2013-07-11 21:34:07 +02:00

hydrogen-class2a.data

rename class2 reference files, too

2013-07-12 00:06:15 +02:00

hydrogen-class2a.data2

rename class2 reference files, too

2013-07-12 00:06:15 +02:00

naphthalene-class1.data

new test added naphthalene

2013-07-12 16:09:19 +02:00

naphthalene-class1.data2

new test added naphthalene

2013-07-12 16:09:19 +02:00

naphthalene-class2a.data

new test added naphthalene

2013-07-12 16:09:19 +02:00

naphthalene-class2a.data2

new test added naphthalene

2013-07-12 16:09:19 +02:00

naphthalene-class2b.data

new test added naphthalene

2013-07-12 16:09:19 +02:00

naphthalene-class2b.data2

new test added naphthalene

2013-07-12 16:09:19 +02:00

nylon-class1.data

finish conversion of original reference inputs to new scheme

2013-07-12 17:49:02 +02:00

nylon-class1.data2

finish conversion of original reference inputs to new scheme

2013-07-12 17:49:02 +02:00

phen3_cff97-class1.data

finish conversion of original reference inputs to new scheme

2013-07-12 17:49:02 +02:00

phen3_cff97-class1.data2

finish conversion of original reference inputs to new scheme

2013-07-12 17:49:02 +02:00

PyAC_bulk-clayff.data

update data file with pre-style marker versions

2014-03-07 15:02:30 +01:00

PyAC_bulk-clayff.data2

update data file with pre-style marker versions

2014-03-07 15:02:30 +01:00

solv-poly-class2c.data

add test case for larger system names

2014-09-12 03:30:27 -04:00

solv-poly-class2c.data2

add test case for larger system names

2014-09-12 03:30:27 -04:00

water-class1.data

update reference data for shifted boxes

2013-07-12 09:29:45 +02:00

water-class1.data2

update reference data for shifted boxes

2013-07-12 09:29:45 +02:00

water-class2b.data

update reference data for shifted boxes

2013-07-12 09:29:45 +02:00

water-class2b.data2

update reference data for shifted boxes

2013-07-12 09:29:45 +02:00