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gmx2qmmm / gmx2qmmm_portable

A python script to perform QM/MM calculation.
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P3-branch #9

Closed spetrypy closed 3 years ago

spetrypy commented 3 years ago

If you use the a gro-file as a input, the write_highprec function is missing (readInput.py).

Furthermore, the gmx2qmmm/pointcharges/generate_pcf_from_top.py has a small error at line 246 and missing the inp information: "file = open("conf.gro", "r")"

yuap94 commented 3 years ago

Thanks! write_highprec function is added & gmx2qmmm/pointcharges/generate_pcf_from_top.py is fixed