[gmx-developers] replica exchange -- coordinates versus energy

[servaas michielssens]

hi,

Again a question about the replica exchange code. So we start in de do_md, 
energies are calculated in do_force and after this coordinates are updated.
e.g.:
step=0, energie at step0, update the coordinates
So at the end of step 0 you have the energy of step 0 but the coordinates of 
step1.
But when you come to the replica_exchange() (e.g., step=200) you pass the 
potential energy of step200 but the coordinates of step201, is this the case? Or what am I missing?


kind regards,

servaas 
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