[gmx-users] semi isotropic settings

[Justin Lemkul]

On 3/30/13 11:39 AM, Elisabeth wrote:
> Hi all,
>
> I wanted to use Pcoupltype          =  semiisotropic    but I am not clear
> about the compressibility settings if I want to keep Z directions fixed in
> my system and letting X and Y change. Which case 1 or 2 is correct for semi
> isotropic option?
>
> 1) compressibility     =  3.5e-5 3.5e-5 0
>
> 2 ) or compressibility     =  1 0?
> Manual says 2 values are needed for x/y and z directions respectively.
>

Case #2, though I doubt a value of 1 is a correct compressibility.  But as the 
manual says, you need two values - one for x/y (i.e. those two dimensions are 
equally compressible) and one for z.

-Justin

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================