Dear Gromacs users,<br><br> 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. <br>
So my box vector lengths are a = 3.22 nm, b = 2.608 nm, c = 7.792 nm. <br>I am using editconf to generate box for this crystal as:<br> <br>editconf -f input.gro -o out_box.gro -bt tric -box 3.22 2.608 7.792 -angles 90 125.4 90 <br>
<br>Here i have some doubts:<br><br>1) Am i using the editconf in correct manner by mentioning box type as triclinic though the crystal is of monoclinic <br>2) Is there any specific method to generate the box for the monoclinic crystals.<br>
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:<br>
<br>WARNING: Triclinic box is too skewed. <br><br><br><br>Thank you in advance,<br><br><br>Regards,<br>Ramesh.