[gmx-users] Box generation for monoclinic crystal - regd
rameshgromacs at gmail.com
Mon Apr 9 07:22:53 CEST 2012
Dear Gromacs users,
I am planing to simulate a polymeric crystal in
gromacs, which is of monoclinic unit cell with cell parameters a = 0.805 nm
b = 1.304 nm and c = 1.948 nm and beta = 125.4 deg. my crystal is of 424
type i.e 4 unit cells along 'a' direction '2' unit cells along 'b'
direction and 4 unit cells along 'c' direction.
So my box vector lengths are a = 3.22 nm, b = 2.608 nm, c = 7.792 nm.
I am using editconf to generate box for this crystal as:
editconf -f input.gro -o out_box.gro -bt tric -box 3.22 2.608 7.792
-angles 90 125.4 90
Here i have some doubts:
1) Am i using the editconf in correct manner for generation of box for the
monoclinic crystal, though the crystal is of monoclinic i am using box
type as triclinic
i haven't found any specific method for the generation of box for the
2) Is there any specific method to generate the box for the monoclinic
3) The notations for the lattice parameters of the crystal i.e 'a' , 'b' ,
'c' and angles alpha, beta , gamma used by crystallography and the gromacs
editconf are the same or different, why because if i use editconf as above
i am getting the following warning:
WARNING: Triclinic box is too skewed.
Thank you in advance,
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