[MMTK] Reading in of AMBER related files
Mark.Williamson at imperial.ac.uk
Tue Apr 3 17:52:08 UTC 2007
Can MMTK parse in a AMBER parm topology file
(http://amber.scripps.edu/formats.html) and then say evaluate the energy
of a structure in a corresponding AMBER coordinate file?
Looking at an example at
It seems the AMBER topology is inferred from the PDB file upon adding of
the Object to the universe.
Where do the electrostatic charges come from?
How does MMTK deal with non-standard resides?
Also, in a given universe, is it possible to list every dihedral term
(with their parameters) within the force field that the universe is
using? I suspect due to the OO nature of MMTK this would be quite easy
Thanks in advance,
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