[gmx-users] qm/mm LA not found

[Sylwia Kacprzak]

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?

Greetings
Sylwia