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 - 06:30:02 PDT
