[gmx-users] qm/mm

Jacopo Sgrignani sgrigna at gmail.com
Mon May 9 15:56:00 CEST 2016

Dear All
I'm trying to use the gromacs version of QM/MM with DFTB3
made available here
by the group of  Tomas Kubar.

I was able to compile the code, however when I try to run the qm/mm
tutorial files I get this error:

Too many PME neighbors found for QM atom 1
Until now I was unable to understand the reasons of this error.
Can anybody help me?



More information about the gromacs.org_gmx-users mailing list