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

[Bruce D. Ray]

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
previously.


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



      
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