[gmx-users] Ris: compatibility between ff14SB and GLYCAM_06j-1 force field
tommaso.casalini at chem.ethz.ch
Thu Mar 21 23:22:37 CET 2019
Inviato dal mio dispositivo mobile Huawei
Did you check if the lipids you need are available with lipid17 force field? It is an Amber - based one and it is compatible with ff14SB. Notably, it has the same scaling factors of ff14SB.
Hope this helps,
-------- Messaggio originale --------
Oggetto: [gmx-users] compatibility between ff14SB and GLYCAM_06j-1 force field
Da: Louise Lassalle
A: gromacs.org_gmx-users at maillist.sys.kth.se
I get a compatibility error between ff14SB and GLYCAM_06j-1 with gromacs
2018.4. I prepared my model (protein with co factors and lipids) via
tleap and when I tried to convert to gromacs file with ParmEd I got this
error: "Structure has mixed 1-4 scaling which is not supported by Gromacs".
Does the next version of gromacs will be able to solve this problem? I
need the ff14SB version for some atoms of the HEME and the GLYCAM for
the lipids (HTG, LMG and SQD). What could be an equivalent of GLYCAM ?
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