[gmx-users] question about anisotropic pressure couping
zhoubo81 at gmail.com
Mon Dec 17 02:38:43 CET 2007
I want to simulate a monoclinic crystal with a=0.52 nm, b=1.1 nm, c=2.1
nm and alpha=gama=0, beta=95.6 degree, so I construct a triclinic box. When
I do a NPT simulation, I need the 6 components of compressibility as xx, yy,
zz, xy, xz, yz, according to the manual. I have already get the three linear
compressibility coefficients parallel to the unit cell edges as B_a, B_b,
B_c, but I am not sure how to convert them to the format that gromacs needs.
Any tips will be helpful. Thanks in advance.
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