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
--
========================================
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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