pmx_forcefield.md

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dseeliger edited this page Mar 31, 2015 · 1 revision

Classes and functions to handle topologies and itp file. Only tested for amber forcefields

class forcefield.Topology():

Constructors:

>>> top = Topology("topol.top")
>>> for atom in top.atoms: print atom.q, atom.atomtype         # print charge and atomtype
>>> top.write_top("new.top")                 # output new topology