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Make PSF terms other than BOND/ANG/DIHE optional #403

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GregorySchwing opened this issue Jan 9, 2022 · 0 comments
Open

Make PSF terms other than BOND/ANG/DIHE optional #403

GregorySchwing opened this issue Jan 9, 2022 · 0 comments

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@GregorySchwing
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Is your feature request related to a problem? Please describe.
Some users may have psf's which are missing certain sections.

Describe the solution you'd like
Relax the int ReadPSF(const char* psfFilename) method in MolSetup.cpp to detect whether or not this sections exist in the PSF. If they don't, just write them with 0 number in the PSF output instead of failing.
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@GregorySchwing