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Zero in vacuo MM energy and gradient when interpolating with no backend #16

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merged 1 commit into from
May 8, 2024

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@lohedges lohedges commented May 8, 2024

This PR fixes an issue where the in vacuo MM energy and gradient was not zeroed when interpolating using no backend, i.e. only the MM electrostatic energy and gradient should be computed.

@lohedges lohedges added the bug Something isn't working label May 8, 2024
@lohedges lohedges merged commit 403e8e2 into main May 8, 2024
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@lohedges lohedges deleted the fix_no_backend_interpolation branch May 8, 2024 15:14
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