Fix the following bugs in pme.py: #5
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1. default thole width set to 5, in consistent with MPID 2. replace uscales (which was set to constant 1) with dscales 3. fix the argument order mistake in switch_val function, now when pscale=0, use thole1+thole2, otherwise use default thole width Also, added new example (water_dimer) with fully polarizable water model the fully polarizable water model will test intramolecular damping/exclusion
KuangYu
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Apr 13, 2022
Merge pull request #5 from WangXinyan940/devel
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when pscale=0, use thole1+thole2, otherwise use default thole width
Also, added new example (water_dimer) with fully polarizable water model
the fully polarizable water model will test intramolecular damping/exclusion