On 17/02/2012 5:33 PM, James Starlight wrote:
Mark,
The pure Ccl4 cube was expanded in X dimension during npt phase.
So assuming you simulated long enough to have reasonable convergence,
your model is not stable at the initial volume with whatever that
reference pressure was.
By the way I've been able to prevent it by increasing the ref_p of X
up to 5 ussing semiisotropic pcoupltype
By when I've inserted peptide on the npt of that system my Ccl4 box
was expanded on Z rapidly.
It's likely a waste of time to insert stuff into a solvent system that
is far from equilibrium.
Might this way to increase ref_p be usefull ?
Depends what you want to measure under what conditions.
I want to obtain very tightly packet Ccl4 layer with high density
(~1500kg/m^3) to mimick membrane acyl-chain hydrophobic layer
So either you'll need high pressure or a different model of CCl4. Surely
the work you are following addressed this. Your decision.
Mark
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