Descriptor File Format

noen: distance range constraint term

The noen energy is the sum of Nnoe terms where each term has the form:


khi ( rij - rhi )n, if rij < rhi 0, if rlo <= rij <= rhi klo ( rlo - rij )n, if rij < rlo

where n is an integer greater than 1, khi and klo are force constants, rij the current distance between atoms atomi and atomj and rhi and rlo are the edges of the potential well. This function allows a flat-bottomed potential well to be constructed (among other things). Normally, khi and klo are equal quantities but one can specify different values for these constants to construct a potential well that has different slopes at the two ends. The noen record in the descriptor file has the form

noen
Nnoe

atomi
atomj
n
klo
rlo
khi
rhi

...
...
...
...
...
...
...

The noen record starts with the keyword noen followed by the number of terms Nnoe., then Nnoe lines of seven fields each: the pair of interacting atoms atomi and atomj, the power n, the force constant on the lower edge of the potential well klo, the position of the lower edge rlo, the force constant on the upper edge of the potential well khi and the position of the lower edge rhi. There must be exactly Nnoe such records. Example:


noen 5
1   101   2   0   0   21184.1   100
2   101   2   0   0   21184.1   100
3   101   2   0   0   21184.1   100
4   101   2   0   0   21184.1   100
5   101   2   0   0   21184.1   100


A noen record containing five terms. Each term constrain one of five atoms (1 to 5) to a sixth atom (101) with a flat-bottomed potential where the potential has no effect for distances from 0 to 100 angstroms. Beyond this distance the five atoms will feel the effects of a harmonic function that pulls the atoms towards atom 101. Thus, the five atoms 1 to 5 are constrained to inhabit a sphere of radius 100 angstrom centered on atom 101. When the atoms are inside the sphere this energy term does not contribute anything to the energy of the atoms.


Details of Descriptor Records
intro
DES1
note
type
ivms
name
bond
mors
angl
angn
tors
itor
iton
nbn+
nbn-
ele+
ele-
vdw+
vdw-
abhb
noen
surf
stud
vlat
boun
lock

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