Fixing some optimization problems for larger structures #372
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Update to main rep.
awvwgk
requested changes
Nov 2, 2020
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The GFN-FF SDF test is using the water parameters for ALPB in the second and third test iteration here:
Lines 610 to 613 in 0ad987d
Can you update the reference energies and gradient norms there as well?
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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Sure thing. |
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With the newly implemented ALPB solvation models, some errors occurred during the optimization of larger structures in water with the Force Field. Implementing a threshold for the descreening parameters in the fitting process for water fixes this error. A similar problem for CH2CL2 was fixed as well.