|
|
par -> { initruns equilruns save render
savebestfreq savedatafreq saverestart ensmode } |
|
exchange simulation parameters
|
| |
|
runsleft |
|
number of exchange steps left to do
|
| |
|
runscompleted |
|
number of exchange steps completed
|
| |
|
cond[] -> { temp bias[] -> { force target ref etc. }
inx clientid nlist nindex } |
|
temperature and biasing potential parameters for each replica
|
| |
|
initstruct[] |
|
initial structures
|
| |
|
trun |
|
current run index
|
| |
|
status -> { clientwaiting accepted rejected } |
|
server status information
|
| |
|
clientid[] |
|
list of client ids
|
| |
|
clientdata[] -> { id }
{ ener rmsd volume exchanged cond val[] } |
|
client data for each replica exchange cycle
|
| |
|
min -> { id } -> { temp [target[]] } |
|
overall minimum window visited
|
| |
|
max -> { id } -> { temp [target[]] } |
|
overall maximum window visited
|
| |
|
host -> { hostid } -> { nrun, maxrun, wait[] } |
|
host information for scheduling client jobs
|
| |
|
ens |
|
ensemble object for saving conformations
|
| |
|
analyze |
|
Analyze object for calculating RMSD values during the simulation
|
