[gmx-users] qm/mm LA not found

Sylwia Kacprzak sylwia.kacprzak at physchem.uni-freiburg.de
Fri Nov 4 16:10:30 CET 2016

Dear all,

I have set qm/mm calculations with Gromacs 5.1.4 and Orca.
I treat first the full cofactor on a QM level. However when I cut the 
bond to take only part of it for QM and
introduce link atom according to the manual with link atom (LA) I get 
following error.

Program gmx grompp, VERSION 5.1.4
Source code file: 
/home/widu/gromacs-5.1.4/src/gromacs/gmxpreprocess/toppush.c, line: 1345

Fatal error:
Atomtype LA not found

Any ideas?


More information about the gromacs.org_gmx-users mailing list