A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
|
@<TRIPOS>MOLECULE |
|
SLV |
|
3 2 1 0 0 |
|
SMALL |
|
bcc |
|
|
|
|
|
@<TRIPOS>ATOM |
|
1 O -3.6160 1.6820 -0.0060 oh 1 SLV -0.383000 |
|
2 H -2.6270 1.6400 0.0040 ho 0 SLV 0.191000 |
|
3 H1 -3.9050 0.7620 0.2180 ho 0 SLV 0.191000 |
|
@<TRIPOS>BOND |
|
1 1 2 1 |
|
2 1 3 1 |
|
@<TRIPOS>SUBSTRUCTURE |
|
1 SLV 1 TEMP 0 **** **** 0 ROOT
|
|
|
