Torsion against CSD visualize with Maestro: Difference between revisions
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(Created page with "5/15/2020 Ying Besides the automated strain filtering, it's useful to visualize the torsion angle in against CSD. Here's an example of how to do it with Schrodinger tools. ...") |
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Revision as of 19:36, 15 May 2020
5/15/2020 Ying
Besides the automated strain filtering, it's useful to visualize the torsion angle in against CSD. Here's an example of how to do it with Schrodinger tools.
1) Login to gimel. We only have valid CSD license on gimel.
2) Run the script:
csh /nfs/home/yingyang/scripts/search_csd.sh <mol2 file>
Output file is <filename>-out.maegz. When <filename>-out.maegz file is created, CSD search is done.
3) Visualize with Maestro. Import <filename>-out.maegz into maestro. Click Tasks, Type CSD, and then Click CSD Analysis.