Hi Felipe,
Here is the better solution. Turns out you need to specify “software_version gms” in your caco3.in file. Otherwise, the code will, by default, look for Gaussian outputs. Hope it helps. You may also find GAMESS example files here: $AMBERHOME/AmberTools/test/pymsmt/mcpb/gms-ff14SB/.
Best regards,
Zhen.
From: Silva Carvalho, Felipe via AMBER <amber.ambermd.org>
Date: Tuesday, October 22, 2024 at 11:46 PM
To: amber.ambermd.org <amber.ambermd.org>
Subject: [AMBER] Question about MCPB.py tutorial with GAMESS-US
Hello everyone,
I am going through the tutorial for MCPB.py using my own system as a test. Since I do not have a gaussian license, I am running the QM calculations with GAMESS-US. However, after getting the log files, it is not clear to me how to proceed.
I have tried to run step 2 as (although, I am not if that is the correct way of doing this)
MCPB.py -i caco3.in -s 2 --logf caco3_small_fc.log
With this command, and even without the --logf option, I receive the following message:
FileNotFoundError: [Errno 2] No such file or directory: 'caco3_small_opt.fchk'
As far as I understood, the .fchk file is a gaussian file. What am I missing here?
I appreciate any help.
Sincerely,
Felipe Silva Carvalho
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Received on Wed Oct 23 2024 - 08:00:02 PDT
