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Update classical.py and xmlio.py #168

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merged 3 commits into from
Jul 4, 2024
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Ethan-Norch
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A little change in xmlio.py when reading and saving xml files in case some forcefield files contain text describtion. For example, there are lots of text describtion for some certain computed values needed to be saved when Hamiltonian rendering new forcefield XML files.

A little change in xmlio.py when reading and saving xml files in case some forcefield files contain text describtion. For example, there are lots of text describtion for some certain computed values needed to be saved when Hamiltonian rendering new forcefield XML files.
Debug for CustomGBForce generator
@KuangYu KuangYu requested a review from WangXinyan940 March 4, 2024 01:43
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@WangXinyan940 WangXinyan940 Mar 7, 2024

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Here the mask in PeriodicTorsionForce is designed to control if tuning the whole term, including phase and k.

@KuangYu KuangYu merged commit 64c5fbc into deepmodeling:devel Jul 4, 2024
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3 participants