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Hello. I am a student working on molecular dynamics. For my master’s project, I want to simulate an epoxy resin. To do this, I tried to create an EPON–DETDA resin using ASE, and then introduce a CNT in the middle of the system. Now, I would like some help
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47
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December 3, 2025
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get ionic temperature and electronic temperature in ttm
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2
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558
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R_14 > neigh%cutoff in dihedrals_forces
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177
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January 30, 2024
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Dl_poly
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301
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May 17, 2023
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Failed to generate opt run
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330
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March 25, 2023
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Ask for help
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410
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February 11, 2023
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697
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May 11, 2022
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PDRA @ Queen Mary University London,
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387
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May 2, 2022
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Re: Fortran runtime error: Expected P edit descriptor in format
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408
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April 28, 2022
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Config file format
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783
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April 20, 2022
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name in process list
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421
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January 19, 2022
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Simulation aborted due to Fortran runtime error
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1
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426
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November 17, 2021
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580
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November 9, 2021
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core-shell problem with equilibration
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1
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549
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November 4, 2021
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Segmentation fault
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2
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491
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November 1, 2021
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3
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449
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October 19, 2021
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2
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637
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October 19, 2021
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5
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441
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September 23, 2021
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the simulation of models with oxygen vacancies
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3
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467
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September 22, 2021
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OpenKIM Seeking Computational Researcher
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0
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355
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August 19, 2021
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404
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August 7, 2021
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Issues with Simulation Speed
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1
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484
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August 3, 2021
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4
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874
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0
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364
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371
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0
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468
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0
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446
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May 5, 2021
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2
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539
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May 3, 2021
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8
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578
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GUI
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3
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698
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