Hi All,
I am running a simulation on a system consisting of a gold cluster attached
with a Guanine through a thiol linker. I used xleap to connect the
different units. During minimization I got an error : " *Bad Topology File:
Sum of atoms per molecule does not equal NATOM"*. I modifies the topology
file using PARMED.py (setMolecules command). After the modification,
minimization worked fine. But during heating using PMEMD, I got the
error :"*PMEMD
DOES NOT SUPPORT INTERMOLECULAR PRFs"*. What could be the reason for this.
Thanks
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Received on Wed Jan 21 2015 - 23:30:02 PST
