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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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0
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31
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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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540
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R_14 > neigh%cutoff in dihedrals_forces
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0
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165
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January 30, 2024
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Dl_poly
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293
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May 17, 2023
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Failed to generate opt run
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319
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March 25, 2023
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Ask for help
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0
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399
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February 11, 2023
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685
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May 11, 2022
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PDRA @ Queen Mary University London,
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379
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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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394
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April 28, 2022
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Config file format
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0
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765
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April 20, 2022
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name in process list
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0
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412
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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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412
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November 17, 2021
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MSD simulations
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0
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569
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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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540
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November 4, 2021
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Segmentation fault
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2
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477
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November 1, 2021
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Sanderson/User defined interatomic potential
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3
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436
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October 19, 2021
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2
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617
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October 19, 2021
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5
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419
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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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451
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September 22, 2021
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OpenKIM Seeking Computational Researcher
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0
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347
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August 19, 2021
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0
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394
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August 7, 2021
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Issues with Simulation Speed
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1
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470
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August 3, 2021
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4
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858
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0
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357
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0
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364
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0
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459
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inaugural TYC-MMM "Software Spotlight"
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0
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437
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May 5, 2021
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NVE simulations in DLPOLY Classic 1.10
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2
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522
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8
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555
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GUI
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3
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681
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