[gmx-users] problem implementing REST2 in GROMACS 4.6.5
Elio Fiorentini
elio.fiorentini90 at gmail.com
Mon Sep 14 13:22:13 CEST 2015
I report an example :
file md0.log
Step Time Lambda
200 2000.20000 0.00000
Potential Total Energy
-3.15120e+05 -2.53064e+05
Replica exchange at step 200 time 2000.2
Repl 0 <-> 1 dE_term = 0.000e+00 (kT)
Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 x 9 10 x 11
Repl pr 1.0 1.0 1.0 1.0 1.0 1.0
-------------------------------------------------------------------------------------------
file md1.log
Step Time Lambda
200 2000.20000 0.14100
Potential Total Energy
-3.15895e+05 -2.53743e+05
Replica exchange at step 200 time 2000.2
Repl 0 <-> 1 dE_term = 0.000e+00 (kT)
Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 x 9 10 x 11
Repl pr 1.0 1.0 1.0 1.0 1.0 1.0
--------------------------------------------------------------------------------------------------------------------
file md2.log
Step Time Lambda
200 2000.20000 0.26840
Potential Total Energy
-3.16544e+05 -2.54358e+05
Replica exchange at step 200 time 2000.2
Repl 2 <-> 3 dE_term = 0.000e+00 (kT)
Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 x 9 10 x 11
Repl pr 1.0 1.0 1.0 1.0 1.0 1.0
--------------------------------------------------------------------------------------------------------------------------
file md3.log
Step Time Lambda
200 2000.20000 0.3836
Potential Total Energy
-3.17757e+05 -2.55540e+05
Replica exchange at step 200 time 2000.2
Repl 2 <-> 3 dE_term = 0.000e+00 (kT)
Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 x 9 10 x 11
Repl pr 1.0 1.0 1.0 1.0 1.0 1.0
-------------------------------------------------------------------------------------------------------------------------------------------
and so on
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