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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10523 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-08-02 15:06:16 +00:00
parent 69d7e0a823
commit 0ce4185a7c
3 changed files with 65 additions and 0 deletions
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15
tools/msi2lmp/test/ethane-oplsaa.car Normal file
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!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

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tools/msi2lmp/test/ethane-oplsaa.mdf Normal file
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!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

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tools/msi2lmp/test/in.ethane-oplsaa Normal file
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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