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

Justin A. Lemkul jalemkul at vt.edu
Tue Mar 20 13:35:45 CET 2012

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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