A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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27 lines
1000 B

2 years ago
@<TRIPOS>MOLECULE
URA
8 7 1 0 0
SMALL
bcc
@<TRIPOS>ATOM
1 C -3.9390 0.7940 0.0000 c2 1 URA 0.353000
2 O -3.8510 2.0130 0.0000 o 1 URA -0.400000
3 N -5.1590 0.2090 0.0000 n 1 URA -0.402000
4 N1 -2.8150 0.0390 0.0000 n 1 URA -0.402000
5 H -6.0150 0.7840 0.0000 hn 1 URA 0.212500
6 H1 -5.2530 -0.8180 0.0000 hn 1 URA 0.212500
7 H2 -1.8860 0.4850 0.0000 hn 1 URA 0.212500
8 H3 -2.8700 -0.9900 0.0000 hn 1 URA 0.212500
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 3 5 1
5 3 6 1
6 4 7 1
7 4 8 1
@<TRIPOS>SUBSTRUCTURE
1 URA 1 TEMP 0 **** **** 0 ROOT