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Computing FD gradient of angle with OpenMM 7.7.0 #258

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SimonBoothroyd opened this issue May 1, 2022 · 0 comments
Open

Computing FD gradient of angle with OpenMM 7.7.0 #258

SimonBoothroyd opened this issue May 1, 2022 · 0 comments

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@SimonBoothroyd
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Description

OpenMM 7.7.0 introduced a number of checks to validate user inputs, including that all harmonic angle force angles should be between 0 and pi. This causes an error however when computing the finite difference gradient of an angle parameter with an angle of 180.0 as 180.0 + h > pi.
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@SimonBoothroyd