Dear AMBER users,
I'm trying to setup a simple QM/MM calculation with the AMBER-ORCA interface. I'm asking if it's possible -for technical reasons- to skip the ORCA full installation. I tried to point out inside the script i'm using the location of the ORCA executables in my home directory, i used it this way:
source /usr/local/modules/init/bash
module load amber
ORCAHOME=/lustre/projects/p012_swin/mahmed/orca_2.9.1/orca_2_9_1_linux_x86-64/orca
sander -O -i qm-mm.in -p solvated_23dc_anti.top -c qm-mm.rst -r qm-mm_2.rst -x qm-mm_2.mdcrd -o qm-mm_2.out
But i always got the following error message:
>>> Running QM calculation with Orca <<<
SANDER BOMB in subroutine get_namelist (qm2_extern_orc_module)
&orc namelist read error
Please check your input.
Could you please suggest..
King regards
Marawan
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Received on Wed Nov 14 2012 - 19:30:02 PST
