forked from lijiext/lammps
34 lines
833 B
Plaintext
34 lines
833 B
Plaintext
!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 hydrogen
|
|
|
|
HYDR_1:H1 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2
|
|
HYDR_1:H2 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1
|
|
TIP3_1:O1 O otip 2 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3
|
|
TIP3_1:H2 H htip 2 0 0 0.4170 0 0 8 1.0000 0.0000 O1
|
|
TIP3_1:H3 H htip 2 0 0 0.4170 0 0 8 1.0000 0.0000 O1
|
|
|
|
!
|
|
#symmetry
|
|
@periodicity 3 xyz
|
|
@group (P1)
|
|
|
|
#end
|