| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
SUBSYS /
TOPOLOGYAUTOGEN_EXCLUDE_LISTS {Logical} |
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| When True, the exclude lists are solely based on the bond data in the topology. The (minimal) number of bonds between two atoms is used to determine if the atom pair is added to an exclusion list. When False, 1-2 exclusion is based on bonds in the topology, 1-3 exclusion is based on bonds and bends in the topology, 1-4 exclusion is based on bonds, bends and dihedrals in the topology. This implies that a missing dihedral in the topology will cause the corresponding 1-4 pair not to be in the exclusion list, in case 1-4 exclusion is requested for VDW or EI interactions. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
CHARGE_BETA {Logical} |
|
| Read MM charges from the BETA field of PDB file. | |
| This 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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| Alias names for this keyword: CHARGE_B |
CHARGE_EXTENDED {Logical} |
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| Read MM charges from the very last field of PDB file (starting from column 81). No limitations of number of digits. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
CHARGE_OCCUP {Logical} |
|
| Read MM charges from the OCCUP field of PDB file. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
|
| Alias names for this keyword: CHARGE_O |
CONN_FILE_FORMAT {Keyword} |
|
| Ways to determine and generate a molecules. Default is to use GENERATE | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
GENERATE |
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List of valid keywords:
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| Alias names for this keyword: CONNECTIVITY |
CONN_FILE_NAME {String} |
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| Specifies the filename that contains the molecular connectivity. | |
| This keyword cannot be repeated and it expects precisely one string. | |
| Alias names for this keyword: CONN_FILE |
COORD_FILE_FORMAT {Keyword} |
|
| Set up the way in which coordinates will be read. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
OFF |
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List of valid keywords:
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| Alias names for this keyword: COORDINATE |
COORD_FILE_NAME {String} |
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| Specifies the filename that contains coordinates. | |
| This keyword cannot be repeated and it expects precisely one string. | |
| Alias names for this keyword: COORD_FILE |
DISABLE_EXCLUSION_LISTS {Logical} |
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| Do not build any exclusion lists. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
EXCLUDE_EI {Keyword} |
|
| Specifies which kind of Electrostatic interaction to skip. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
1-3 |
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List of valid keywords:
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EXCLUDE_VDW {Keyword} |
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| Specifies which kind of Van der Waals interaction to skip. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
1-3 |
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List of valid keywords:
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MEMORY_PROGRESSION_FACTOR {Real} |
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| This keyword is quite technical and should normally not be changed by the user. It affects the memory allocation during the construction of the topology. It does NOT affect the memory used once the topology is built. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.20000000E+000 |
MOL_CHECK {Logical} |
|
| Check molecules have the same number of atom and names. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
MULTIPLE_UNIT_CELL {Integer} {Integer} {Integer} |
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| Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell specification. | |
| This keyword cannot be repeated and it expects precisely 3 integers. | |
Default values:
1 1 1 |
NUMBER_OF_ATOMS {Integer} |
|
| Optionally define the number of atoms read from an external file (see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
|
| Alias names for this keyword: NATOMS, NATOM |
PARA_RES {Logical} |
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| For a protein, each residue is now considered a molecule | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
USE_ELEMENT_AS_KIND {Logical} |
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| Kinds are generated according to the element name. Default=True for SE and TB methods. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
USE_G96_VELOCITY {Logical} |
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| Use the velocities in the G96 coordinate files as the starting velocity | |
| This 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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