Hello everyone, I am new to gromacs and is trying to set up a protein simulation with anisotropic pressure coupling using Berendsen barostat. For isothermal compressibility, the user manual suggested the value as 4.6 x 10^-5 1/bar as it is the isothermal compressibility for water at 1 atm, 300K. So this means regardless of the system I need to consider only the isothermal compressibility of the solvent surrounding it, correct? I am not sure if I should use the same values for all xx, yy, zz, xy/yx, xz/zx and yz/zy components for both pressure and isothermal compressibility? or should I set the off diagonal values to zero like below: compressibility = 4.6e-5 4.6e-5 4.6e-5 0 0 0 ref_p = 1.0 1.0 1.0 0.0 0.0 0.0
Can some one explain the logic behind this? thanks in advance, Shyno -- Shyno Mathew PhD student Department of Chemical Engineering Columbia University
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