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Running Lattice Minimization #4

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Yu-Tang-Lin opened this issue Sep 29, 2022 · 1 comment
Open

Running Lattice Minimization #4

Yu-Tang-Lin opened this issue Sep 29, 2022 · 1 comment

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@Yu-Tang-Lin
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In the example folders, I tried to running lattice minimization

  1. I followed README to run this run_xtal_md xml -i build_system/oxamide/1473522_gaff1.xml -p xtal_min/oxamide_gaff1/1473522_gaff1_min.pdb --temperature=298.15 --nanoseconds 2 --prefix xtal_md/oxamide_gaff1 but got FileNotFoundError.
  2. I run this run_xtal_md xml -i build_system/oxamide/1473522_gaff1.xml -p xtal_min/oxamide_gaff1_min.pdb --temperature=298.15 --nanoseconds 2 --prefix xtal_md/oxamide_gaff1 instead, in order to link the correct input (I think) .
  3. Still got an FileNotFoundError but a different FileNotFoundError.
    FileNotFoundError: [Errno 2] No such file or directory: './/run_0/xtal_md/oxamide_gaff1_thermalization.xml' Not sure what is run_0 or oxamide_gaff1_thermalization.xml, but I did not see any files in my run_0 folder.
@wutobias
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Thanks @Yu-Tang-Lin. I have fixed this and several other issues with the examples. Could you please have a look and try again? Thanks!

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