[gmx-users] flexible spc water model

[Justin A. Lemkul]

Nilesh Dhumal wrote:
> Hello,
> 
> I am want to use flexible spc water model for my simulation.
> 

Might I inquire as to why?  SPC was parameterized to be rigid, and as has been 
stated numerous times across the list, flexible water should not be used.

> I define=-DFLEX_SPC in my mdp and mentioned  #include "spc.itp" in my .top
> file.
> 
> Does it correct?
> 

Presumably.  Check the post-processed topology that grompp gives you (-pp argument).

-Justin

> 
>  I am using gromacs 4.0.7 version.
> Thanks
> 
> Nilesh
> 
> 

-- 
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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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