Gromacs
2021-beta2-UNCHECKED
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Main (private) data structure for the position swapping protocol.
Public Attributes | |
int | swapdim |
One of XX, YY, ZZ. | |
t_pbc * | pbc |
Needed to make molecules whole. More... | |
FILE * | fpout |
Output file. More... | |
int | ngrp |
Number of t_swapgrp groups. | |
std::vector< t_swapgrp > | group |
Separate groups for channels, solvent, ions. | |
int | fluxleak |
Flux not going through any of the channels. More... | |
real | deltaQ |
The charge imbalance between the compartments. More... | |
real t_swap::deltaQ |
The charge imbalance between the compartments.
int t_swap::fluxleak |
Flux not going through any of the channels.
FILE* t_swap::fpout |
Output file.
t_pbc* t_swap::pbc |
Needed to make molecules whole.