Re: Multiplicity of Parameters

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Thu Aug 09 2007 - 15:26:21 CDT

Hi Philip,
just to verify, could you please let us know how you generated your psf?
And which topology file are you using?
Best,
Peter

Philip Peartree wrote:
> 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
> exceeded
>
> 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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