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Gromacs dummy atoms #9

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skfegan opened this issue Jan 7, 2019 · 2 comments
Open

Gromacs dummy atoms #9

skfegan opened this issue Jan 7, 2019 · 2 comments
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@skfegan
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skfegan commented Jan 7, 2019

The mass assigned to dummy atoms needs fixing. The Lennard-Jones terms need to be checked.
@skfegan skfegan added the bug Something isn't working label Jan 7, 2019
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skfegan commented Apr 8, 2019

Hannes modified FESetup/amber16/dat/antechamber/PARMCHK.DAT to add type du. When generating the morphs, parmchk2 is used to create a frcmod file that is then loaded into tleap to create the topology. This sets 1.00 as the mass of the dummy atom.

@tbwxmu
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tbwxmu commented Jun 21, 2021

I also get this bug. It seems changing PARMCHK.DAT is not enough within Ambertools2021.

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