Tutorial for SHARC + ORCA QM/MM

[debarshibanerjee]

Dear SHARC devs,

I was trying to use SHARC for a QM/MM setup but I am not sure how to proceed exactly. I have a long MD simulation of my crystal, and I used 'amber_to_initconds.py' to generate an initconds file, and then I used 'setupinit' to create the ICOND directories, but after that I am stuck. When try to run the ICOND_ directories, I get the following error:

Traceback (most recent call last): File "/media/users/debarshi/scratch/sharc/bin/SHARC_ORCA.py", line 5281, in main() File "/media/users/debarshi/scratch/sharc/bin/SHARC_ORCA.py", line 5245, in main errorcodes = runjobs(schedule, QMin) File "/media/users/debarshi/scratch/sharc/bin/SHARC_ORCA.py", line 2888, in runjobs saveFiles(WORKDIR, jobset[job]) File "/media/users/debarshi/scratch/sharc/bin/SHARC_ORCA.py", line 3398, in saveFiles saveMolden(WORKDIR, QMin) File "/media/users/debarshi/scratch/sharc/bin/SHARC_ORCA.py", line 3453, in saveMolden shutil.copy(fromfile, tofile) File "/media/users/debarshi/scratch/mambaforge/envs/pysharc3/lib/python3.9/shutil.py", line 427, in copy copyfile(src, dst, follow_symlinks=follow_symlinks) File "/media/users/debarshi/scratch/mambaforge/envs/pysharc3/lib/python3.9/shutil.py", line 264, in copyfile with open(src, 'rb') as fsrc: FileNotFoundError: [Errno 2] No such file or directory: '/media/users/debarshi/phd/project-1/acetone/namd/dimer-1_118326/3-TSH_S1/init/ICOND_00000/scratch/ICOND_00000/master_1/ORCA.molden.input'

Further investigation shows the following error in 'ORCA.log'

Reading SHARK input file ORCA.SHARKINP.tmp ... Error (SHARK): invalid number of atoms = 26880

So I am guessing this is a problem with defining the QM region (not sure how to get started with that).

I am not sure how to proceed and also how to define the QM regions and connectivity tables for the Force Fields etc in a 'simple' way. Can you help me or link me to a relevant tutorial?

Best regards, Debarshi