A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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19 lines
576 B

2 years ago
@<TRIPOS>MOLECULE
AMK
4 3 1 0 0
SMALL
bcc
@<TRIPOS>ATOM
1 N -3.9260 2.0200 -0.0150 n3 1 AMK -0.396000
2 H -2.8830 2.0330 0.0010 hn 1 AMK 0.132000
3 H1 -4.2640 3.0010 -0.1320 hn 1 AMK 0.132000
4 H2 -4.2640 1.6640 0.9050 hn 1 AMK 0.132000
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
@<TRIPOS>SUBSTRUCTURE
1 AMK 1 TEMP 0 **** **** 0 ROOT