[gmx-users] Fwd: force field for boron-nitride nanotube

[jj beh]

Dear all user

How can I have a force field for simulation of boron-nitride nanotube?
The pdb file of nanotube is as follow:


HETATM    1  N1  UNK     1       1.597   0.000  -5.015  1.00  0.00
N
HETATM    2  N2  UNK     1       1.129   1.129  -2.870  1.00  0.00
N
HETATM    3  B3  UNK     1       1.129   1.129  -4.291  1.00  0.00
B
HETATM    4  N4  UNK     1       0.000   1.597  -5.015  1.00  0.00
N
HETATM    5  N5  UNK     1      -1.129   1.129  -2.870  1.00  0.00
N
HETATM    6  B6  UNK     1      -1.129   1.129  -4.291  1.00  0.00
B
HETATM    7  N7  UNK     1      -1.597   0.000  -5.015  1.00  0.00
N
HETATM    8  N8  UNK     1      -1.129  -1.129  -2.870  1.00  0.00
N
HETATM    9  B9  UNK     1      -1.129  -1.129  -4.291  1.00  0.00
B
HETATM   10  N10 UNK     1       0.000  -1.597  -5.015  1.00  0.00
N
HETATM   11  N11 UNK     1       1.129  -1.129  -2.870  1.00  0.00
N
HETATM   12  B12 UNK     1       1.129  -1.129  -4.291  1.00  0.00
B
HETATM   13  N13 UNK     1       1.597   0.000  -0.724  1.00  0.00
N
HETATM   14  B14 UNK     1       1.597   0.000  -2.145  1.00  0.00
B
HETATM   15  N15 UNK     1       1.129   1.129   1.421  1.00  0.00
N
HETATM   16  B16 UNK     1       1.129   1.129   0.000  1.00  0.00
B
HETATM   17  N17 UNK     1       0.000   1.597  -0.724  1.00  0.00
N
HETATM   18  B18 UNK     1       0.000   1.597  -2.145  1.00  0.00
B
HETATM   19  N19 UNK     1      -1.129   1.129   1.421  1.00  0.00
N
HETATM   20  B20 UNK     1      -1.129   1.129   0.000  1.00  0.00
B
HETATM   21  N21 UNK     1      -1.597   0.000  -0.724  1.00  0.00
N
HETATM   22  B22 UNK     1      -1.597   0.000  -2.145  1.00  0.00
B
HETATM   23  N23 UNK     1      -1.129  -1.129   1.421  1.00  0.00
N
HETATM   24  B24 UNK     1      -1.129  -1.129   0.000  1.00  0.00
B
HETATM   25  N25 UNK     1       0.000  -1.597  -0.724  1.00  0.00
N
HETATM   26  B26 UNK     1       0.000  -1.597  -2.145  1.00  0.00
B
HETATM   27  N27 UNK     1       1.129  -1.129   1.421  1.00  0.00
N
HETATM   28  B28 UNK     1       1.129  -1.129   0.000  1.00  0.00
B
HETATM   29  N29 UNK     1       1.597   0.000   3.566  1.00  0.00
N
HETATM   30  B30 UNK     1       1.597   0.000   2.145  1.00  0.00
B
HETATM   31  B31 UNK     1       1.129   1.129   4.291  1.00  0.00
B
HETATM   32  N32 UNK     1       0.000   1.597   3.566  1.00  0.00
N
HETATM   33  B33 UNK     1       0.000   1.597   2.145  1.00  0.00
B
HETATM   34  B34 UNK     1      -1.129   1.129   4.291  1.00  0.00
B
HETATM   35  N35 UNK     1      -1.597   0.000   3.566  1.00  0.00
N
HETATM   36  B36 UNK     1      -1.597   0.000   2.145  1.00  0.00
B
HETATM   37  B37 UNK     1      -1.129  -1.129   4.291  1.00  0.00
B
HETATM   38  N38 UNK     1       0.000  -1.597   3.566  1.00  0.00
N
HETATM   39  B39 UNK     1       0.000  -1.597   2.145  1.00  0.00
B
HETATM   40  B40 UNK     1       1.129  -1.129   4.291  1.00  0.00
B
HETATM   41  H41 UNK     1      -2.140   0.000  -5.855  1.00  0.00
H
HETATM   42  H42 UNK     1       0.000   2.140  -5.855  1.00  0.00
H
HETATM   43  H43 UNK     1       2.140   0.000  -5.855  1.00  0.00
H
HETATM   44  H44 UNK     1       0.000  -2.140  -5.855  1.00  0.00
H
HETATM   45  H45 UNK     1       1.582   1.582   5.282  1.00  0.00
H
HETATM   46  H46 UNK     1       1.582  -1.582   5.282  1.00  0.00
H
HETATM   47  H47 UNK     1      -1.582   1.582   5.282  1.00  0.00
H
HETATM   48  H48 UNK     1      -1.582  -1.582   5.282  1.00  0.00
H

regards

Javad
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