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Re-shape "small molecules" section: it shows how topologies work #5

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zhmurov opened this issue Nov 30, 2023 · 0 comments
Open
2 of 5 tasks

Re-shape "small molecules" section: it shows how topologies work #5

zhmurov opened this issue Nov 30, 2023 · 0 comments

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@zhmurov
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zhmurov commented Nov 30, 2023 •
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The idea of this section should be to show various aspects of GROMACS topology organization/files (.itp, rtp, via simulations of small molecules:

  • .itp (Benzene)
  • .itp with parameters - (5CB)
  • .rtp (Alkanes)
  • .hdb ??
  • special bonds to wrap molecule through PBC (silicone slab)
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