From: sakthi kumaran (persakthi_at_gmail.com)
Date: Thu Mar 17 2011 - 09:08:25 CDT
Dear all
according to my understanding, the parameter file I am using for
describing the quantiites of force field parameters as here,,,,,
BONDS
!V(bond) = Kb(b - b0)**2
!
!atom type Kb b0
C C 305.000 1.3750
ANGLES
!V(angle) = Ktheta(Theta - Theta0)**2
!V(Urey-Bradley) = Kub(S - S0)**2
!
!atom types Ktheta Theta0 Kub S0
C C C 40.000 120.00 35.00 2.41620
DIHEDRALS
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!atom types Kchi n delta
C C C C 3.1000 2 180.00
NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!
!atom ignored epsilon Rmin/2
C 0.000000 -0.070000 1.992400
END
whether this parameter file is correct. I intend to find the interaction
potential energy minima between the two capped nanotubes(considered only the
edge 120 atoms of each side). please help me in justifying this parameter
file so that I could correct myselff
How to exactly create one's own customized parameter file for use in
simulation with namd
thank you,
cheers
Sakthi
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