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GFN-FF does not compute the electrostatic potential

Open selimsami opened this issue 1 year ago • 0 comments

Describe the bug GFN-FF does not compute the electrostatic potential and ignores the --esp flag, while the flags works fine with the gfn1 or gfn2.

To Reproduce xtb coords.xyz --gfnff --esp

Expected behaviour GFN-FF computing the ESP

selimsami avatar Oct 05 '24 01:10 selimsami