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QCG final geometry optimization at GFN-FF #278
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Hi Mostafa, |
Thank you for your reply. If I want to do everything at the GFN-FF level, do I also need to specify the "--enslvl gfnff" keyword: |
I just ran the calculations with the Continous release version (precompiled binaries) using the following command line and it crashed in the "Multilevel Ensemble Optimization" step with this error: crest pentanol.xyz --qcg benzene.coord --nsolv 25 --gfnff --T 120 --gsolv --nclus 4 --fscal 0.65 --gbsa benzene input file name : crest_rotamers_0.xyz |
Hi everyone,
I'm conducting Solvation Free Energy calculations using QCG for several macromolecules in 100 solvent molecules. I'm curious if it's feasible to employ the GFN-FF method for the Final Geometry Optimization. The default method is GFN2-xTB, which appears to be quite costly for my systems.
Here's my command line for the calculations:
crest mol_1.xyz --qcg water.xyz --nsolv 100 --gfnff --T 60 --gsolv --nclus 5 --mreset 4 --alpb water --nofix
I'm using CREST version 2.12.
Thanks,
Mostafa
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