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

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Class CVrgyr

CV --+
     |
    CVrgyr

Radius of Gyration Collective Variable

Instance Methods

__init__(self, atomlist, width)

getMExpr(self, model, cvname)

Class Variables

cvrgyr_template = '\n#radius of gyration definition\n%(cvname)...

Method Details

init(self, atomlist, width)
(Constructor)

Overrides: CV.__init__

getMExpr(self, model, cvname)

Overrides: CV.getMExpr

Class Variable Details

cvrgyr_template

Value:

'''
#radius of gyration definition
%(cvname)s_sel = %(atomlist)s;
%(cvname)s_cog = center_of_geometry(%(cvname)s_sel);
%(cvname)s_coord_range = series (i=0:length(%(cvname)s_sel))
        norm2(min_image(pos(%(cvname)s_sel[i])-%(cvname)s_cog));
%(cvname)s=sqrt(%(cvname)s_coord_range/length(%(cvname)s_sel));
print ("%(cvname)s", %(cvname)s);
...