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
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