[gmx-users] Re: H2O water density = 6.4617 g/l << 1000 g/l

[Justin A. Lemkul]

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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