[gmx-users] Charmm to Gromacs: Polyols force field [Justin]

Bruce D. Ray brucedray at yahoo.com
Mon Aug 23 22:01:45 CEST 2010

On Mon, August 23, 2010 12:12 PM, Eudes Fileti <fileti at ufabc.edu.br> wrote:

> Well, the line 40 is just one of the 36 parameters not found!
> In this link ( https://sites.google.com/site/fileti/ ) I put
> the complete files. 
> I know I need to determine which bond type should be called
> and I believe that it has been done, but I don't know why
> it's not being found.

Well, I'm not Justin, but as I look at your topology, I see
that you have a bond from atom 3, type CC322, to atom 6,
also type CC322.  However, when I look at the parameters you
give in the bondtypes section, I cannot find a CC322  CC322
bond defined.  Either the entry is missing or you did not
post a complete set of force field entries.

Missing entries might be the cause of theother parameters
not found as well, which is what was suggested to you

Bruce D. Ray, Ph.D.
Associate Scientist
Physics Dept.
402 N. Blackford St.
Indianapolis, IN  46202-3273

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