On 3/30/13 11:47 AM, Elisabeth wrote:
Hi Justin,
The corect value is 3.5e-5 but I thoiugh x/y means the ratio od these two.
No, it is not a ratio. The use of "x/y" simply means both x and y.
If thats nto the case I guess compressibility = 3.5e-5 0 is the
correct value. What do you think?
Sounds more reasonable.
-Justin
On 30 March 2013 11:41, Justin Lemkul <[email protected]> wrote:
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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
==============================**==========
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users>
* Please search the archive at http://www.gromacs.org/**
Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before
posting!
* Please don't post (un)subscribe requests to the list. Use the www
interface or send it to [email protected].
* Can't post? Read
http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists>
--
========================================
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
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
