Descriptor File Format
ivms: inverse atomic masses

The inverse mass record contains inverse masses [amu-1] for each of the atoms in the system. The format of the record is:

ivms
Natom

inversemass1

...

Following the keyword is the number of atoms Natom. Although the number of atoms is already declared in the header of the descriptor file, you can actually specify a different number here as long as it is as large as the number of atoms. Following this are Natom inverse masses inversemass1, inversemass2, and so on. Note that a value of 0.0 indicates an infinitely heavy atom. If you have such atoms, all simulations will fail from numerical overflow. Example:


ivms 5
0.08333
1.0
1.0
1.0
1.0

An example containing five inverse masses. The first inverse mass of 0.08333 corresponds to a mass of 12 amu (carbon perhaps?) and the remaining four numbers correspond to a mass of 1 amu (hydrogen?)


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
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