charmm
This option defines the implementation details of CHARMM force field.
parameters
Value | One or more file names |
Default | None |
Give the CHARMM force field parameter file names (paths may be included). There can be more than one files:
charmm
parameters par_all35_ethers.prm /home/zhang/userdef/par_all35_proteins.prm
end
Note that if the same term, say bond CT-CT
, appears in more than one parameter files, then the latter one will overwrite the previous ones.
topology
Value | A file name |
Default | None |
Give the topology file name of the molecule in PSF format (path may be included).
scaling14
Value | A real number |
Default | 1.0 |
Define the scaling factor for electrostatic interactions of 1-4 term.
rcutoff
Value | A real number |
Default | 15.0 |
Define the distance in Angstrom to cutoff non-bonded interactions.
If rswitch
is larger than rcutoff
, switching function will not be used and no cutoff is applied on long range forces.
rswitch
Value | A real number |
Default | 10.0 |
Define the distance in Angstrom to activate switching function.
If rswitch
is larger than rcutoff
, switching function will not be used and no cutoff is applied on long range forces.
use_PBC
Turn on periodic boundary condition for the system. If this option is not present, the system will be a non-periodic, gas phase one.
Lbox
Value | Three real numbers |
Default | 0. 0. 0. |
When use_PBC
is present, this option gives the lattice lengths along X, Y, and Z direction in Angstrom.
charmm
use_PBC
Lbox 86 86 86
end
This creates a simulation box of 86 Angstrom x 86 Angstrom x 86 Angstrom.
electrostatic
Value | Cutoff Cutoff scheme for gas phase or periodic systems. |
PME Particle mesh Ewald (PME) method. Only available for periodic systems. |
|
Default | Cutoff |
Assign the scheme to calculate electrostatic interaction.
For gas phase, Cutoff
is the only possible way. For periodic systems, it is recommended to use PME
.
PMEk
Value | Three integers |
Default | 64 64 64 |
Assign the number of grids for PME long range force calculations. It is recommended that the number should be chosen as an integer close to the lattice length while is a multiply of only 2,3 and/or 5. For example, if Lbox
is 109. 109. 77
, then PMEk
can be set to 108 108 80
.