Hi Chetna,
To add lipids to packmol-memgen you need to include a line with packing
params to the memgen.parm file (which should be located in the python lib
folder, inside of the installation folder if you used miniconda), a pdb
file that is representative of the lipid to be packed, and of course, the
force field parameters once you pass the file to LEaP. That said, those
lipids are on the works for the release of AmberTools20, together with some
new functionalities.
Hope it helps,
El vie., 27 sept. 2019 a las 18:23, Chetna Tyagi (<cheta231.gmail.com>)
escribió:
> Hello AMBER users,
>
> Is there a way to incorporate new lipid types through packmol-memgen using
> AmberTools18?
> For example, ergosterol and cardiolipins.
>
> Or a way to modify cholesterol into ergosterol? Any ideas?
>
> Thank you.
> Chetna
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>
--
Stephan Schott Verdugo
Biochemist
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
Germany
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Received on Mon Sep 30 2019 - 02:00:01 PDT
