[gmx-users] semi isotropic settings

[Elisabeth]

Hi Justin,

The corect value is 3.5e-5 but I thoiugh x/y means the ratio od these two.
If thats nto the case I guess compressibility     = 3.5e-5  0 is the
correct value. What do you think?

On 30 March 2013 11:41, Justin Lemkul <jalemkul at vt.edu> 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
>
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> Justin A. Lemkul, Ph.D.
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> Department of Biochemistry
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