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grimme-lab/xtb
#563
Using .sdf file as input for geometry optimization generates…
I am using a .sdf file containing a 3D conformer from PubChem and am performing geometry optimization in water using: ` xtb ma.sdf --alpb water --gfnff ` When I run this, I do not get the desi…
jjkowalewski
updated
2 years ago
6