Hello,
I'm working on a structure with about 200 atoms. It is important for me to freeze a significant part of it for the time of optimization so that the arrangement of the given atoms with each other does not change. I tried to use "-1" before the symbol of atoms to be frozen, but unfortunately during the optimization the whole structure "began to move".
There are too many atoms and bonds to freeze them with the "redundand coordinates" option, hence my question how can you do it?
I care that during the optimization only a few atoms move, which are not connected to the main structure, which is frozen?
You have to add the -1 between (NOT before) the atom symbol and the coordinates. For example if there are two methane molecule and you want to fix one of them during optimization:
C 0 0.37886341 -1.00199400 0.00000000
H 0 0.73551784 -2.01080401 0.00000000
H 0 0.73553625 -0.49759581 0.87365150
H 0 0.73553625 -0.49759581 -0.87365150
H 0 -0.69113659 -1.00198082 0.00000000
C -1 -1.78129705 2.47673468 1.12758852
H -1 -1.42464263 1.46792468 1.12758852
H -1 -1.42462421 2.98113287 2.00124002
H -1 -1.42462421 2.98113287 0.25393701
H -1 -2.85129705 2.47674787 1.12758852
Hope this helps!!!
With keyword "Opt=ReadFreeze" and list of atoms (specified in a separate section after the molecule specification, initiated and terminated by a blank line); for example with "noatoms atoms=1-127 notatoms=43,44,51" atoms 43, 44 and 51 will be excluded from the optimization of the system with 127 atoms.
You have to add the -1 between (NOT before) the atom symbol and the coordinates. For example if there are two methane molecule and you want to fix one of them during optimization:
C 0 0.37886341 -1.00199400 0.00000000
H 0 0.73551784 -2.01080401 0.00000000
H 0 0.73553625 -0.49759581 0.87365150
H 0 0.73553625 -0.49759581 -0.87365150
H 0 -0.69113659 -1.00198082 0.00000000
C -1 -1.78129705 2.47673468 1.12758852
H -1 -1.42464263 1.46792468 1.12758852
H -1 -1.42462421 2.98113287 2.00124002
H -1 -1.42462421 2.98113287 0.25393701
H -1 -2.85129705 2.47674787 1.12758852
Hope this helps!!!
Mr. Płowucha,
The '-1' should be after the atom and before the coordinates.
Edit->atom freeze->group actions with Gaussview and select the atoms you want to freeze the -1 will add automatically. The linking atoms must be free, if not it will crash!
Here is an example on how to do it: H2 in frozen H2O environment:
H 25.268 31.029 29.898
H 26.621 32.26 29.703
O -1 34.999 34.58 28.424
H -1 34.131 34.761 28.723
H -1 35.009 33.703 28.814
O -1 31.375 27.262 31.542
H -1 30.917 26.716 30.871
H -1 30.606 27.966 31.618
I Hope This Helps
A simple way is:
Start from GaussView/ Atom List/ Change 0 to -1 in the column
The results will be the same as other suggestions.
Indeed, you can check which atom is fixed or free by looking at:
Atom Group/Fixed-Free.
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