[1
]Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA
[2
]Center for Computational Molecular Science and Technology, School of Chemistry and
Biochemistry, School of Computational Science and Engineering, Georgia Institute of
Technology, Atlanta, Georgia 30332-0400,
USA
[3
]National Institutes of Health – National Heart, Lung and Blood Institute, Laboratory
of Computational Biology, Bethesda,
Maryland 20892, USA
[4
]Acellera Labs, C/Doctor Trueta 183,
08005 Barcelona, Spain
[5
]School of Molecular and Life Sciences, Curtin University, Kent St., Bentley, Perth,
Western Australia 6102,
Australia
[6
]Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65
Brno, Czech Republic
[7
]Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT,
The Arctic University of Norway, N-9037
Tromsø, Norway
[8
]Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA
[9
]Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio
1), FI-00014 Helsinki,
Finland
[10
]Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia
30602, USA
[11
]Interdisciplinary Center for Scientific Computing, Heidelberg University, D-69120
Heidelberg,
Germany
[12
]ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne,
VIC 3000,
Australia
[13
]Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849,
USA
[14
]SLAC National Accelerator Laboratory, Stanford PULSE Institute, Menlo Park, California
94025,
USA
[15
]Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio
43210, USA
[16
]Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida
32306-4390,
USA
[17
]Department of Chemistry, Hacettepe University, Ankara 06800, Turkey
[18
]Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA
[19
]Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA