Topsolsol: Difference between revisions
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Navigation: [[Documentation]] / [[Commands]] / [[topsolsol]] | Navigation: [[Documentation]] / [[Commands]] / [[topsolsol]] | ||
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<div style="text-align: center">topsolsol: version 2. | <div style="text-align: center">topsolsol: version 2.204.c62bd73(2018-07-04 10:11) [CATs - Conversion And Analysis Tools]</div>'''Name''' | ||
<span style="margin-left: 15px;">topsolsol</span> | <span style="margin-left: 15px;">topsolsol</span> | ||
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'''Description''' | '''Description''' | ||
<p style="text-indent: 1em; text-align: justify;">Analyse solute/solvent contacts according to Delaunay triangulation among the system atoms. The solvent residues are discrimated into directly bound, first, second, third, and fourth solvation layers. The tringulation is created as follows:<br /><br />topcrd2crd --output rbox topology.parm7 coords.rst7 coords.rbox<br />cat coords.rbox | qdelaunay i TO output | <p style="text-indent: 1em; text-align: justify;">Analyse solute/solvent contacts according to Delaunay triangulation among the system atoms. The solvent residues are discrimated into directly bound, first, second, third, and fourth solvation layers. The tringulation is created as follows:<br /><br />topcrd2crd --output rbox topology.parm7 coords.rst7 coords.rbox<br />cat coords.rbox | qdelaunay i TO output</p> | ||
'''Arguments''' | '''Arguments''' | ||