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Dihedral error converting from Desmond to Gromacs #382

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gitkol opened this issue Jan 28, 2022 · 0 comments
Open

Dihedral error converting from Desmond to Gromacs #382

gitkol opened this issue Jan 28, 2022 · 0 comments

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@gitkol
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gitkol commented Jan 28, 2022

Hi, I have a Desmond trajectory that has PBC imaging problems that only gmx trjconv can solve (with the cluster option, hopefully). I converted the trajectory file to trr, but for some reason trjconv needs a tpr file, I am not sure I understand why since no force field info is needed for imaging. I was hoping that Intermol will help, but during the conversion it complains about some missing dihedral info. I attached the cms file and the Intermol error log. Could you help converting this file to tpr? Many thanks, Istvan
error_log.gz
villinle-2x2x2-NPT-10us-repaired-out.cms.gz

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