Virtual site

Description:

GROMACS method

class Vsite(all_info)

Constructor of a virtual site object.

Parameters:

all_info (AllInfo) – System information.

setParams(string type, float a, float b, float c, VST vst)

specifies the virtual site parameters with a, b, c, and virtual site type. The candidates of VST are ‘v2’, ‘v3’, ‘v3fd’, ‘v3fad’, ‘v3out’, and ‘v4fdn’.

Example:

vs = gala.Vsite(all_info)#virtual interaction sites
vs.setParams('v', 0.128012065, 0.128012065, 0.0, gala.VST.v3 )
app.add(vs)