> Hi Gromacs friends
>>
>>
>>
>> I read the Gromacs manual for 4.5.4, Section 3.4 page no 33,
>> Surface tension coupling work with only Berendsen Press coupling.
>>
>> Please , would you tell me how to calculate lateral surface tension from
>> P|| ( lateral press ) and Pz( Perpendicular press ) ???
>> ( Why to say P|| = -30 Pz = 1 , will give the teral tension of
>> 20 mNm/m ???)
>>
>>
>
>
> I found out the way to calculate the lateral pressure..
>
> As per the article ..Biophysics Journal, October 1995, vol 65, page no
> 1230.
>
> The formula as per article is
>
> Boundary lateral press = 1 - ( Surface Tension / Thickness in Z
> dimension.)...
>
>
> ; Temperature coupling is on
> tcoupl = Berendsen ; More accurate thermostat
> tc-grps = Protein DPPC SOL_CL ; three coupling groups -
> more accurate
> tau_t = 0.1 0.1 0.1 ; time constant, in ps
> ref_t = 323 323 323 ; reference temperature,
> one for each group, in K
> ; Pressure coupling is on
> pcoupl = Berendsen ; Pressure coupling on in NPT
> vectors, independent z
> tau_p = 0.5 ; time constant, in ps
> ref_p = -30.0 1.0 ; reference pressure, x-y,z (in
> bar)
>
> compressibility = 5.0e-5 5.0e-5 ; isothermal compressibility, bar^-1
> pcoupltype = ????????
>
> What pcoupltype shouild be used ???
> semiisotropic or Surface-tension ????
>
>
>>
>> Please give me the valuable suggestion in these regard....
>>
>> Thank you in advance.
>>
>> Have a nice Day.
>> With best wishes and regards,
>>
>>
>> Rama David
>
>
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