Hi gmx users,
Online available ice.pdb has following contents. I think it is made
for SPC water model.
How can I make ice structure for TIP4P, TIP5P water model? Thanks,
HEADER A beautiful Ice Ih crystal
REMARK Generated by mkice with the following options:
REMARK nx = 5, ny = 3, nz = 3, odist = 0.274, hdist = 0.09572
REMARK Density of this crystal is 944.569 (g/l)
HEADER Gromacs Runs On Most of All Computer Systems
REMARK THIS IS A SIMULATION BOX
CRYST1 22.372 23.250 21.920 90.00 90.00 90.00 P 1 1
ATOM 1 OW SOL 1 0.000 0.000 0.000 1.00 0.000
ATOM 2 HW1 SOL 1 0.000 0.000 0.957 1.00 0.000
ATOM 3 HW2 SOL 1 0.782 0.451 -0.319 1.00 0.000
ATOM 4 OW SOL 2 2.237 1.292 -0.913 1.00 0.000
ATOM 5 HW1 SOL 2 2.237 1.292 -1.871 1.00 0.000
ATOM 6 HW2 SOL 2 3.019 0.840 -0.594 1.00 0.000
ATOM 7 OW SOL 3 2.237 3.875 0.000 1.00 0.000
ATOM 8 HW1 SOL 3 1.456 4.326 -0.319 1.00 0.000
ATOM 9 HW2 SOL 3 2.237 2.972 -0.319 1.00 0.000
ATOM 10 OW SOL 4 0.000 5.167 -0.913 1.00 0.000
ATOM 11 HW1 SOL 4 -0.782 4.715 -0.594 1.00 0.000
ATOM 12 HW2 SOL 4 0.000 6.069 -0.594 1.00 0.000
Best,
will
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