[gmx-users] Backmapping of POPE

[Tsjerk Wassenaar]

Hi Ganesh,

Can you send me the coarse grained structure and the atomistic topology
(off-list)?

Cheers,

Tsjerk
On Nov 23, 2015 20:46, "Ganesh Shahane" <ganesh7shahane at gmail.com> wrote:

> Dear Gromacs users,
>
> I have a mixed POPE:POPG bilayer in Martini ff which I wish to backmap into
> Charmm36 ff. To that effect, I am using the script developed by Tsjerk.
> However, I am getting the following error, which terminates the process
> even before it starts:
>
> Problem determining mapping coordinates for atom H91 of residue POPE.
>
> On checking the pope.charmm36.map file in Mapping folder, the atom H91 can
> be seen to be well defined in the bead D3B.
>
> Can anybody explain as to why it's throwing the error?
>
> Thank you.
>
> --
> Best Regards,
> Ganesh Shahane
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