[gmx-users] Backmapping of POPE
tsjerkw at gmail.com
Mon Nov 23 21:03:43 CET 2015
Can you send me the coarse grained structure and the atomistic topology
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
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users