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Add an ignore build hydrogens flag #23

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patrickfuchs opened this issue Dec 16, 2020 · 1 comment
Open

Add an ignore build hydrogens flag #23

patrickfuchs opened this issue Dec 16, 2020 · 1 comment
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@patrickfuchs
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When one wants to use buildH to calculate OP only, without reconstructing Hs, from an all-atom trajectory.
@patrickfuchs patrickfuchs changed the title Add an ignore hydrogens flag Add an ignore build hydrogens flag Dec 21, 2020
@patrickfuchs
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After a discussion, we may add another entry point for this functionality. It would not make much sense to use a program called builH if it doesn't build new H 😉 More to come soon.

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@HubLot @patrickfuchs