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.
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.