Sai Pooja wrote:
Hi,
I want to change the non-bonded parameters to modify the interaction
between water molecules and protein molecules.
I am using CHARMM forcefield with Tip3p water.
The ffnonbonded.itp file of the forcefield has non-bonded parameters for
tip3p water. Can I achieve the above by changing these parameters?
That depends on your definition of "modify," but yes, in a way, you can make
changes here.
If yes, will this also change the non-bonded parameters for water -
water interaction?
Yes.
-Justin
Pooja
--
Quaerendo Invenietis-Seek and you shall discover.
--
========================================
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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