[gmx-users] Pressure coupling incorrect number of values (I need exactly 2)-US simulation

[Justin Lemkul]

On 8/19/17 8:23 AM, Alex Mathew wrote:
> Dear all,
> 
> In order to obtain the PMF diagram of a water molecule through membrane
> protein channel, I set up a simulation system and try to run with
> pull_coord1_geometry    = direction-periodic. To correct te error following
> changes are made in the mdp file {error (Can not have dynamic box while
> using pull geometry 'direction-periodic' (dim
> z))}
> 
> 
> Pcoupl          = Parrinello-Rahman
> pcoupltype      = semiisotropic
> tau_p           = 2.0
> compressibility = 4.5e-5
> ref_p           = 2.0
> 
> But now it shows
>    Pressure coupling incorrect number of values (I need exactly 2), can
> anyone tell me what changes I need to make
> 

The manual tells you what parameters you need to specify for semiisotropic 
pressure coupling.

http://manual.gromacs.org/documentation/2016.3/user-guide/mdp-options.html#pressure-coupling

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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