Merge pull request #540 from lammps/neighrespa
7a4a56985986
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Authored by sjplimp <sjplimp@sandia.gov> on Jun 22 2017, 15:54.

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Merge pull request #540 from lammps/neighrespa

fix issue with rRESPA inner/middle neighbor lists

Committed

GitHub <noreply@github.com>

Jun 22 2017, 15:54

Pushed

junge

Oct 19 2017, 09:53

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Commit	Author	Details	Committed
b0ddabbcde94	Axel Kohlmeyer	update examples for fix filter/corotate to comply with new CHARMM restrictions	Jun 22 2017
de3157f720b3	Axel Kohlmeyer	document new restrictions to CHARMM compatible dihedral styles	Jun 22 2017
0c6a7517511b	Axel Kohlmeyer	may check for 1-4 scaling factors in CHARMM dihedral styles only when…	Jun 22 2017
612b44a8951e	Axel Kohlmeyer	enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw	Jun 22 2017
684b7334a56c	Axel Kohlmeyer	enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair	Jun 22 2017
1fc2eb1e3e4b	Steve Plimpton	fix issue with rRESPA inner/middle neighbor lists	Jun 21 2017

				Path
	M			doc/src/compute_pair_local.txt
	M			doc/src/compute_property_local.txt
	M			doc/src/dihedral_charmm.txt
	M			doc/src/run_style.txt
	M			examples/USER/misc/filter_corotate/in.bpti
	M			examples/USER/misc/filter_corotate/in.peptide
	D			examples/USER/misc/filter_corotate/log.10Mar2017.bpti.g++.1
	D			examples/USER/misc/filter_corotate/log.10Mar2017.bpti.g++.4
	D			examples/USER/misc/filter_corotate/log.10Mar2017.peptide.g++.1
	D			examples/USER/misc/filter_corotate/log.10Mar2017.peptide.g++.4
	A			examples/USER/misc/filter_corotate/log.22Jun2017.bpti.g++.1
	A			examples/USER/misc/filter_corotate/log.22Jun2017.bpti.g++.4
	A			examples/USER/misc/filter_corotate/log.22Jun2017.peptide.g++.1
	A			examples/USER/misc/filter_corotate/log.22Jun2017.peptide.g++.4
	M			src/MOLECULE/dihedral_charmm.cpp
	M			src/MOLECULE/dihedral_charmmfsw.cpp
	M			src/neighbor.cpp