My understanding is that the issue is on the gromacs end, not parmed. I'm
not a gromacs user but you could ask them if multiple cmaps are supported.
If yes, then we can work to update the conversion process.
Alternatively, Amber is free and has a good library of tutorials.
Carlos
On Wed, Jun 21, 2023, 8:59 AM Franz Waibl via AMBER <amber.ambermd.org>
wrote:
> Dear Amber users,
>
> I would like to run simulations with the Amber-ff19SB forcefield on
> Gromacs. I have seen an Issue on Github
> (https://github.com/ParmEd/ParmEd/issues/1292) stating that ParmEd does
> not handle the CMAP term conversion correctly. I also ran some tests
> with the ParmEd version in Ambertools23 installed via conda, and it
> seems that the same problem occurs: Only one set of CMAP parameters is
> written to the Gromacs topology, rather than different parameters for
> each amino acid.
>
> Do you know if this problem can be avoided somehow in ParmEd? If no,
> what is the recommended way to obtain ff19SB topologies for Gromacs?
>
> Thanks for your help.
>
> Best regards,
> Franz
>
> --
> ETH Zürich
> Franz Waibl
> Lab. für Physikalische Chemie
> HCI G 227
> Vladimir-Prelog-Weg 1-5/10
> 8093 Zürich
>
> Telefon +41 44 632 55 04
> franz.waibl.phys.chem.ethz.ch
>
>
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Received on Wed Jun 21 2023 - 06:30:03 PDT
