Chih-Ying Lin wrote:
HI
As Mark described ,
"So when you tile these cubes of side length 1.86nm in a 3x3x3 grid, you
over-fill a cube of side length 5nm and get 27 water molecules. Use the
standard water .gro files in the distribution and then minimize and
equilibrate. "
And, how could I find the standard water .gro?
It is in /share/top/spc216.gro, tip4p.gro, and tip5p.gro, depending on which
water model you want to use.
-Justin
Thank you
Lin
Here is the 1w.gro
216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984
3
1SOL OW 1 .230 .628 .113
1SOL HW1 2 .137 .626 .150
1SOL HW2 3 .231 .589 .021
1.86206 1.86206 1.86206
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
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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