diff --git a/tools/msi2lmp/test/ethane-oplsaa.car b/tools/msi2lmp/test/ethane-oplsaa.car new file mode 100644 index 0000000000..dac6475948 --- /dev/null +++ b/tools/msi2lmp/test/ethane-oplsaa.car @@ -0,0 +1,15 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +C1 4.462910000 5.148330000 -5.000410000 XXXX 1 CT C -0.180 +C2 5.965490000 5.079930000 -4.999750000 XXXX 1 CT C -0.180 +H3 4.099550000 6.054480000 -5.502500000 XXXX 1 HC H 0.060 +H4 4.020330000 4.288350000 -5.519840000 XXXX 1 HC H 0.060 +H5 4.057610000 5.156680000 -3.980190000 XXXX 1 HC H 0.060 +H6 6.409980000 5.944880000 -4.490510000 XXXX 1 HC H 0.060 +H7 6.329880000 4.179410000 -4.488110000 XXXX 1 HC H 0.060 +H8 6.370610000 5.061380000 -6.019850000 XXXX 1 HC H 0.060 +end +end diff --git a/tools/msi2lmp/test/ethane-oplsaa.mdf b/tools/msi2lmp/test/ethane-oplsaa.mdf new file mode 100644 index 0000000000..3d83475a78 --- /dev/null +++ b/tools/msi2lmp/test/ethane-oplsaa.mdf @@ -0,0 +1,36 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule ethane + +XXXX_1:C1 C CT 1 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H4 H5 +XXXX_1:C2 C CT 1 0 0 -0.1800 0 0 8 1.0000 0.0000 C1 H6 H7 H8 +XXXX_1:H3 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +XXXX_1:H4 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +XXXX_1:H5 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +XXXX_1:H6 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +XXXX_1:H7 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +XXXX_1:H8 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/in.ethane-oplsaa b/tools/msi2lmp/test/in.ethane-oplsaa new file mode 100644 index 0000000000..b2611906bf --- /dev/null +++ b/tools/msi2lmp/test/in.ethane-oplsaa @@ -0,0 +1,14 @@ +log log.ethane-oplsaa +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic +dihedral_style opls + +read_data ethane-oplsaa.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data ethane-oplsaa.data2