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insane.py -pbc
- Newguy
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7 months 1 week ago #7827
by Newguy
insane.py -pbc was created by Newguy
Moin everybody :D
Tried to use different pbc with insane, but I always get a rectangle (just the x,y,z Vektors)
really liked to have an hexagonal prism like in the paper, but nothing seems to work.
commands (just the ones I find important):
-pbc (tride every type that was in the descritpion)
-box (different vektors. Also tried -x -y -z)
Does anybody have an idea? Do I miss something?
In the description it is straigt forward, but nothing different happens when I use different commands.
Tried to use different pbc with insane, but I always get a rectangle (just the x,y,z Vektors)
really liked to have an hexagonal prism like in the paper, but nothing seems to work.
commands (just the ones I find important):
-pbc (tride every type that was in the descritpion)
-box (different vektors. Also tried -x -y -z)
Does anybody have an idea? Do I miss something?
In the description it is straigt forward, but nothing different happens when I use different commands.
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- tsjerk
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7 months 1 week ago #7828
by tsjerk
Replied by tsjerk on topic insane.py -pbc
Can you copy-paste the command-line you're using?
T.
T.
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- Newguy
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7 months 1 week ago #7829
by Newguy
Replied by Newguy on topic insane.py -pbc
It is something like that:
python insane.py -f protein.pdb -o system.gro -p system.top -pbc square -box 10,10,7 -l POPG:1 -l POPC:1 -salt 0.01 -charge -162 -sol W -dm 2
I swapped square with rectangular, optimal, hexagonal and cubic.
Tried to swap -box to -x -y -z and removed everything I didn't need :D
Thanks for the fast answer T
N.
python insane.py -f protein.pdb -o system.gro -p system.top -pbc square -box 10,10,7 -l POPG:1 -l POPC:1 -salt 0.01 -charge -162 -sol W -dm 2
I swapped square with rectangular, optimal, hexagonal and cubic.
Tried to swap -box to -x -y -z and removed everything I didn't need :D
Thanks for the fast answer T
N.
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