Comments (4)
bgobbi
commented on July 23, 2024
I have found this posting maybe I understand it now. is this the correct input?
$freeze
xyz 1 2 4 7 8
provided the atoms 1,2,4,7 and 8 are the non-hydrogen atoms?
Do the numbers start with 0 or 1?
Thanks,
Alberto
from geometric.
leeping
commented on July 23, 2024
The numbers start with 1 in the constraints.txt file.
Thanks,
- Lee-Ping
from geometric.
bgobbi
commented on July 23, 2024
I tired calling ParseConstraints() with this constraint string:
$freeze
xyz 1 5 6 9 10 12 13 14 16 17 18 19 22 25 26 29 32 34 35 36 37 39 40 41 42 43 45 47 49 52
but I got this error:
File "C:\Users\albertgo\Documents\dev\geomeTRIC\geometric\optimize.py", line 356, in ParseConstraints
raise RuntimeError("For this line:%s\nExpected %i tokens but got %i" % (line, ntok+1, len(s)))
RuntimeError: For this line:xyz 1 5 6 9 10 12 13 14 16 17 18 19 22 25 26 29 32 34 35 36 37 39 40 41 42 43 45 47 49 52
Expected 2 tokens but got 31
Can you tell me what I am doing wrong?
Thanks!
from geometric.
bgobbi
commented on July 23, 2024
I figured it out.
here is the correct string:
$freeze
xyz 1,5,6,9,10,12,13,14,16,17,18,19,22,25,26,29,32,34,35,36,37,39,40,41,42,43,45,47,49,52
from geometric.
Related Issues (20)
- Energy restraints and PES modification design
- "pip install geometric" installs an outdated version, incompatible with recent pyscf HOT 1
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- Virtual site HOT 7
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- optimizer crash HOT 4
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- [BUG] Logging configuration update causes issue in default case of no logging configured HOT 6
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- geomeTRIC no longer producing .xyz file HOT 3
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- Bug for constraints type "xyz" in run_json.py HOT 3
- Use of `os.exit` makes geomeTRIC unusable in pipelines HOT 2
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- Duplicate logging information HOT 4
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- Do geometric.internal.MultiDihedral constraints work? HOT 2
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