[Towhee-users] Volume Change for Gibbs Ensemble

[Maytham Al I. <ma...@st...>]

Dear all,

 

I'm conducting molecular simulations to determine VLE for methane inside
graphitic slit pores. The ensemble is nvt with 2 boxes. Each box is a slit
pore. How can I perform a volume exchange between the two boxes
anisotropically? For example, if I change hmatrix in x-direction of one box
by let's say +1 angstrom, I want to change the same hmatrix (i.e. in
x-direction) of the other box by -1 angstrom. 

 

pmcell is used for anisotropic volume move. However, the volume of one box
is changed anisotropically, but the volume of the second box is changed
isotropically. Is there a way to ask the molecular simulator to conduct
anisotropic volume changes for both boxes?

 

Thank you,

Maytham