Thank you for your reply, Mr. Olsson.
I have done some tests, and what I concluded is that the force parameters
are attributed accordingly to the atom type. So, in this case, for
attributing the parameters of lipid14, I should change the atom types by
hand. But is that right? There is another way to attribute lipid14
parameters without changing the atom types myself?
I am sending in attachment the .prmtop for the tests I have done and the
tleap input files. In the files gaff_lipid14, I have sourced both force
fields and used the atom types of gaff. The parameters in the
gaff_lipid14.prmtop are equal to the parameters in gaff.prmtop.
Faithfully yours,
Lucas Bandeira
On Wed, Sep 2, 2020 at 3:55 AM Gustaf Olsson <gustaf.olsson.lnu.se> wrote:
> I would suspect that generating prep and frcmod files through antechamber
> with GAFF atom names, you should be able to source the antechamber files,
> GAFF and lipid14 into leap and they should be applied correctly
>
> Best regards
> // Gustaf
>
>
> > On 2 Sep 2020, at 01:52, Lucas Bandeira <bandeiralucas97.gmail.com>
> wrote:
> >
> > Dear Amber community,
> >
> > I am using the RESP method for deriving charges for aromatic and
> > hydrocarbon molecules. I have a question when generating the topology
> > through tleap: I would like to use GAFF for the aromatic compound and
> > lipid14 for the hydrocarbons, but how could I do this? The atom types
> for
> > lipid14 and for gaff are different. When generating the .mol2 file using
> > antechamber, any of the possible force fields that are shown for the
> option
> > *-at* have the same atom type of lipid14. Should I modify the atoms types
> > by myself?
> >
> > Faithfully yours,
> >
> > Lucas Bandeira
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Fri Sep 04 2020 - 11:00:03 PDT
