Descriptor File Format
stud: position constraint term

The stud energy is the sum of Nstud terms where each term has the form:


ks { ( xi - xo )2 + ( yi - yo )2 + ( zi - zo )2 }

where ks is a force constant, xi, yi and zi are the current cartesian coordinates of atomi and xo, yo and zo are the cartesian coordinates to which atomi is to be fixed. Note that the atom will orbit the desired position and the deviation from ideality (where atomi is exactly at xo, yo,zo) depends on the value of ks. The stud record in the descriptor file has the form

stud
Nstud

atomi
ks
xc
yc
zc

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

The stud record starts with the keyword stud followed by the number of studded atoms Nstud, then Nstud lines of five fields each: the atom number of the atom to be studded atomi, the force constant ks and the desired position of the atom xo, yo and zo. There must be Nstud such records. Example


stud 1
101   10032.61   0.0   0.0   0.0


A stud record containing one atom to be studded. This is atom 101 which is to be studded to the origin (0,0,0). A light constraint is used with a force constant of 10032.61 CEU Å-2 (24 kcal/mol/Å2).


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

des format
arc format
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elec2vlat

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ympf

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