Complexity and convergence of electrostatic and van der Waals energies within PME and cutoff methods

International Journal of Molecular Sciences

Volumn 5, Issue SPEC ISS, 2004, Pages 154-173

  Vařekov́, Radka Svobodov́ ^a   Koča, Jaroslav ^a   Zhan, Chang Guo ^b  

^a MASARYK UNIVERSITY   (Czech Republic)

^b University of Kentucky   (United States)

Author keywords

Convergence of energy; Cutoff method; Electrostatic energy; PME; Van der Waals energy

Indexed keywords

CARBOHYDRATE DERIVATIVE; NUCLEOTIDE DERIVATIVE; OLIGONUCLEOTIDE; PEPTIDE; PROTEIN; SUGAR;

CALCULATION; CHEMICAL ANALYSIS; CONFERENCE PAPER; CUTOFF METHOD; ELECTRICITY; ELECTROCHEMISTRY; ENERGY; INTERMETHOD COMPARISON; MOLECULAR INTERACTION; MOLECULAR MODEL; PARTICLE MESH EWALD METHOD; VALIDATION PROCESS; BIOLOGICAL MODEL; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING;

EID: 2942572789     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i5040154     Document Type: Conference Paper

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