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GFN-FF does not compute the electrostatic potential #1114

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selimsami opened this issue Oct 5, 2024 · 0 comments
Open

GFN-FF does not compute the electrostatic potential #1114

selimsami opened this issue Oct 5, 2024 · 0 comments
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unconfirmed This report has not yet been confirmed by the developers

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@selimsami
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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 selimsami added the unconfirmed This report has not yet been confirmed by the developers label Oct 5, 2024
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@selimsami