[gmx-users] Backmapping of POPE

Ganesh Shahane ganesh7shahane at gmail.com
Mon Nov 23 20:46:06 CET 2015

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

More information about the gromacs.org_gmx-users mailing list