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gmx_repl_ex Struct Reference

Description

Working data for replica exchange.

Public Attributes

int repl
 Replica ID.
 
int nrepl
 Total number of replica.
 
real temp
 Temperature.
 
int type
 Replica exchange type from ere enum.
 
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.
 
realpres
 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.
 
realprob_sum
 Sum of probabilities.
 
int ** nmoves
 Number of moves between replicas i and j.
 
int * nexchange
 i-th element of the array is the number of exchanges between replica i-1 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_boolincycle
 
gmx_boolbEx
 
realprob
 Helper arrays to hold the quantities that are exchanged.
 
realEpot
 
realbeta
 
realVol
 
real ** de
 

The documentation for this struct was generated from the following file: