Back to the main page of this manual | Input reference of CP2K version 2.3 (Revision 12341) |
DO_NONBONDED T | |
Controls the computation of all the real-sapce (short-range) nonbonded interactions. This also includes the real-space corrections for excluded or scaled 1-2, 1-3 and 1-4 interactions. When set to F, the neighborlists are not created and all interactions that depend on them are not computed. | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .TRUE. |
EI_SCALE14 1.0 | |
Scaling factor for the electrostatics 1-4 | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 0.00000000E+00 |
IGNORE_MISSING_BOND_PARAMS T | |
Do not abort when critical force-field parameters are missing. CP2K will run as if the terms containing the missing parameters are zero. | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
MULTIPLE_POTENTIAL T | |
Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different kinds of potential. Useful for piecewise defined potentials. | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
PARMTYPE {OFF,CHM,G87,G96} | |
Define the kind of torsion potential | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: OFF | |
List of valid keywords:
|
PARM_FILE_NAME {FILENAME} | |
Specifies the filename that contains the parameters of the FF. | |
This optional keyword cannot be repeated and it expects precisely one string. |
SHIFT_CUTOFF <LOGICAL> | |
Add a constant energy shift to the real-space non-bonding interactions (both Van der Waals and electrostatic) such that the energy at the cutoff radius is zero. This makes the non-bonding interactions continuous at the cutoff. | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
Default value: .TRUE. |
VDW_SCALE14 1.0 | |
Scaling factor for the VDW 1-4 | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E+00 |
ZBL_SCATTERING T | |
A short range repulsive potential is added, to simulatecollisions and scattering. | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
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