[gmx-users] flexible spc water model

Justin A. Lemkul jalemkul at vt.edu
Fri Mar 25 17:02:25 CET 2011

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).


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


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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