Gromacs
2024.2

Working data for replica exchange.
Public Attributes  
int  repl 
Replica ID.  
int  nrepl 
Total number of replica.  
real  temp 
Temperature.  
ReplicaExchangeType  type 
Replica exchange type from ReplicaExchangeType enum.  
gmx::EnumerationArray < ReplicaExchangeType, real * >  q 
Quantity, e.g. temperature or lambda; first index is ere, second index is replica ID.  
gmx_bool  bNPT 
Use constant pressure and temperature.  
real *  pres 
Replica pressures.  
int *  ind 
Replica indices.  
int *  allswaps 
Used for keeping track of all the replica swaps.  
int  nst 
Replica exchange interval (number of steps)  
int  nex 
Number of exchanges per interval.  
int  seed 
Random seed.  
int  nattempt [2] 
Number of even and odd replica change attempts.  
real *  prob_sum 
Sum of probabilities.  
int **  nmoves 
Number of moves between replicas i and j.  
int *  nexchange 
ith element of the array is the number of exchanges between replica i1 and i  
int *  destinations 
Helper arrays for replica exchange; allocated here so they don't have to be allocated each time.  
int **  cyclic 
int **  order 
int *  tmpswap 
gmx_bool *  incycle 
gmx_bool *  bEx 
real *  prob 
Helper arrays to hold the quantities that are exchanged.  
real *  Epot 
real *  beta 
real *  Vol 
real **  de 