[gmx-users] Polymer crystal simulations-regd
rameshgromacs at gmail.com
Fri Apr 6 09:20:38 CEST 2012
Dear Gromacs users,
I am trying to simulate a polymer crystal in gromacs,
which is of monoclinic unit cell with cell parameters a = 0.805 nm, b =
1.304 nm, c = 1.948 nm, beta = 125.4 deg. my crystal consists of 4 unit
cells along 'a' , 2 unit cells along 'b' and 4 unit cells along 'c' , So
lengths of my box vectors are
a = 3.22 nm, b = 2.608, c = 7.792 and beta = 125.4
For defining box for the simulations of my crystal i am using editconf as
editconf -f input.gro -o out_box.gro -bt tric -box 3.22 2.608 7.792 -angles
90 125.4 90
Am not sure whether am I using the correct format or not ? Is there any
specific method to mention the monoclinic cell for the simulations in
If i use like this i am getting the following warning:
WARNING: Triclinic box is too skewed.
Any help will be highly appreciated.
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