Atomic partial charges and one Lennard-Jones parameter crucial to model cellulose allomorphs

Cellulose

Volumn 21, Issue 4, 2014, Pages 2207-2217

  Chen, Pan ^a,b   Nishiyama, Yoshiharu ^a,b   Mazeau, Karim ^a,b  

^a UNIV GRENOBLE ALPES   (France)

^b CENTRE DE RECHERCHES SUR LES MACROMOLÉCULES VÉGÉTALES CERMAV CNRS   (France)

Author keywords

Crystal structure; GROMOS; Lennard Jones; Molecular dynamics; Partial atomic charge; Unit cell parameters

Indexed keywords

CELLULOSE; CRYSTAL STRUCTURE; MOLECULAR DYNAMICS;

ATOMIC CHARGE; ATOMIC PARTIAL CHARGES; GROMOS; LENNARD JONES; LENNARD-JONES PARAMETERS; SYSTEMATIC VARIATION; UNIT CELL PARAMETERS; UNIT-CELL DIMENSIONS;

ATOMS;

EID: 84904338865     PISSN: 09690239     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10570-014-0279-2     Document Type: Article

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