- 08 May, 2020 10 commits
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The change of sign makes the value of the force consistent with the definition of the force ( -grad(E) ) A positive value of the constraint force tends to increase the constraint value. The change of sign of PairForce makes it such that a positive PairForce value tends to increase the bond length. The value of the PairForce needed to compensate for a distance constraint is opposite to the force acting on the constraint.
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- 07 May, 2020 1 commit
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- 02 May, 2020 12 commits
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Add calculation of eigenvalues and eigenfunctions. Modify command syntax to include optional energy range, optional gaussian width. Changed parameter de to const value (0.01).
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- 27 Apr, 2020 1 commit
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- 24 Apr, 2020 2 commits
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- 20 Apr, 2020 1 commit
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- 13 Apr, 2020 2 commits
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- 10 Apr, 2020 4 commits
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- 07 Apr, 2020 3 commits
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- 04 Feb, 2020 4 commits
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