[gmx-users] rigidn or flexible water models
Justin A. Lemkul
jalemkul at vt.edu
Mon May 10 13:23:04 CEST 2010
shahab shariati wrote:
> Hi gromacs users
>
> Is TIP3P water model rigid?
It can be.
> rigidity means deletion of bonded interactions. is it true?
>
No. Deletion of bonded interactions means you don't have an intact molecule!
Have a look at the "#ifdef FLEXIBLE" block in the tip3p.itp file. Flexibility
simply depends on whether or not the SETTLE algorithm is applied. A flexible
water model has a harmonic potential for the H-O-H angle, while a rigid model
has constrained O-H and H-H distances.
-Justin
> Thank you so much for any help!
>
>
>
--
========================================
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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