[gmx-users] Incorrect number of parameters - found 2, expected 5 or 5 for LJC-14 q

[Justin A. Lemkul]

Biswajit Gorai wrote:
> Dear Lemkul,
> 
> Thanks.
> 
> Can any one suggest how/where to get the correct .itp file for 
> Guanidinium Chloride?
> 

It should be straightforward to modify the existing file.  FudgeQQ is fixed for 
a given force field, qi and qj are given in the topology itself, and presumably 
the values that are present in the file are V and W.  There is a cited reference 
in the .itp file to which you should probably refer for the nuts and bolts of 
the parameterization and/or validation of the model.  Those authors can probably 
help with finer points of using the topology they provided.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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