Package schrodinger :: Package application :: Package desmond :: Module meta :: Class CVrgyr_mass

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Class CVrgyr_mass

CV --+
     |
    CVrgyr_mass

Radius of Gyration Collective Variable

Instance Methods

__init__(self, atomlist, width)

getMExpr(self, model, cvname)

Class Variables

cvrgyr_mass_template = '\n#mass-weighted radius of gyration de...

Method Details

init(self, atomlist, width)
(Constructor)

Overrides: CV.__init__

getMExpr(self, model, cvname)

Overrides: CV.getMExpr

Class Variable Details

cvrgyr_mass_template

Value:

'''
#mass-weighted radius of gyration definition
%(cvname)s_sel = %(atomlist)s;
%(cvname)s_com = center_of_mass(%(cvname)s_sel);
%(cvname)s_coord_range = series (i=0:length(%(cvname)s_sel))
        mass(%(cvname)s_sel[i])*norm2(min_image(pos(%(cvname)s_sel[i])
-%(cvname)s_com));
%(cvname)s=sqrt(%(cvname)s_coord_range/sum(mass(%(cvname)s_sel)));
...