General Structure
In Qbics, all computational settings are given in a single input file. The following one is a basic Qbics input file:
# A CHARMM calculation.
charmm
parameters par_all35_ethers.prm # Parameter files. There can be several ones.
topology ether.psf # Topology file.
end
mol
O 0.00000000000000 0.05011194954430 0.05011194954224
H 0.00000000000000 -0.06080277603381 1.01069082652926
H 0.00000000000000 1.01069082648951 -0.06080277607149
end
task
energy charmm
opt charmm
end
- You can insert comments at any place using
#
. - Statements like
mol ... end
are called an option block. In this example, we havecharmm
andmol
blocks. They give details about how calculations should be done by Qbics. - A special block is
task
. It tells Qbics what tasks to do. In this example, there are two calculations:energy charmm
andopt charmm
. They will be done one-by-one.