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.
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@<TRIPOS>MOLECULE |
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SLV |
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3 2 1 0 0 |
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SMALL |
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bcc |
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@<TRIPOS>ATOM |
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1 O 1.0600 -0.0690 -0.0430 oh 1 SLV -0.383000 |
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2 H 2.0190 -0.0500 -0.0420 ho 0 SLV 0.191000 |
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3 H1 0.7580 0.8400 0.0140 ho 0 SLV 0.191000 |
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@<TRIPOS>BOND |
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1 1 2 1 |
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2 1 3 1 |
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@<TRIPOS>SUBSTRUCTURE |
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1 SLV 1 TEMP 0 **** **** 0 ROOT
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