Saturday, July 23, 2011

Lammps Topology File, sample, how to create topology file in lammps

2 ! Number of atoms
H       32.065         4.007             200.3020 2.00 0.000000     0.000000    -0.239227
!Atom atomicweight e(lj parameter) sigma(lj parameter) chrage x y z
O  65.409 2.680 111.7262 -2.0 0.000000     0.000000     1.799227
! Atom atomicweight e(lj parameter) sigma(lj parameter) chrage x y z
1 ! Number of types of bonds
1 299.4923 2.0811 ! Bond-type Bond-force-constant Bond-distance
1 ! Number of bonds
1 1 2 ! type-of-bond atom-numbers-inbeween-a-bond-exists
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0     ! Number of types of angle(For this section also we will do like bonds)
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0     ! Numer of dihedrals (For this section also we will do like bonds)
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0   ! Numer of Impropers (For this section also we will do like bonds)
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