Kavyashree M wrote:
Dear users,
I wanted to know when DEFINE = -DFLEXIBLE has to be used.
its given in the manual that it has to be used when we require flexible
water instead of rigid waters, so if I am using tip4p water model and
OPLSAA force field, and i use DFLEXIBLE option in EM and not in
position MD, is there anything wrong? Kindly clarify my confusion.
Flexible water should be only really be used during EM and not MD. All the
water models included in Gromacs were designed to be rigid. Using "define =
-DFLEXIBLE" helps EM proceed a bit further, but is not appropriate for running MD.
-Justin
Thanking you
With Regards
Kavya
--
========================================
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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