Multiplicity of Parameters

From: Philip Peartree (
Date: Thu Aug 09 2007 - 10:56:33 CDT

Dear All

Upon running (an albeit) basic simulation (Minimisation, I received the
following error:

FATAL ERROR: Multiplicity of Paramters for diehedral bond CA CA CA CA of 1

I am aware that several messages of this type have been posted to this list, but
none have fully detailed a positive outcome. From what I have read of other
messages, this is something to do with a wrongly typed bond somewhere in the
topology file (I am using a Charmm type topology). However, this
topology/parameter set worked fine in Charmm31 (I have decided to start running
in NAMD since it was taking about 3.5 months to run a 10 ns simulation!!)

What should I do about correcting this, since the bonds are correctly defined in
the topology (as far as I know)

Philip Peartree
Sutcliffe Group
University of Manchester

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