sponge.colvar
API Name |
Description |
Supported Platforms |
All atoms of the simulation system. |
|
|
Base class for specific atoms group, used as the "atoms group module" in MindSPONGE. |
|
|
Specific atoms group initialized using an array of atomic indices. |
|
|
A batched version of Atoms Cell. |
|
|
Center of specific atoms |
|
|
Group of atoms. |
|
|
Virtual atom(s) in fixed position(s). |
|
|
Virtual atom(s) in fixed position(s) with batched coordinate |
|
|
Vector between specific atoms or virtual atoms. |
|
|
Colvar for angle. |
|
|
Constant value. |
|
|
Colvar for distance. |
|
|
Colvar for torsional (dihedral) angle. |
|
|
Volume of simulation system. |
|
|
Polynomial combination of a set of Colvar \({s_i}\) with shape (S_1, S_2, ..., S_n). |
|
|
See CombineCV. |
|
|
Cosine of collective variables (CVs) \(s(R)\). |
|
|
A composite Colvar that combines a set of collective variables (CVs) \({s_i(R)}\) using a custom function \(f(s_1(R), s_2(R), ..., s_i(R))\). |
|
|
Sine of collective variables (CVs) \(s(R)\). |
|
|
Transformation of the values of the a collective variable \(s(R)\) using a specific functions \(f(x)\). |
|
|
Base class for generalized collective variables (CVs) \(s(R)\). |
|
|
Concatenate a group of Colvar classes into one Colvar class |
|
|
get group of collective variables. |
To Be Developed |
|
get atom(s) or group. |
To Be Developed |