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 have charmm and mol 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 and opt charmm. They will be done one-by-one.