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<DIV><FONT face=Arial size=2>hi,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>Again a question about the replica exchange code. So we start in de do_md,
<BR>energies are calculated in do_force and after this coordinates are
updated.<BR>e.g.:<BR>step=0, energie at step0, update the coordinates<BR>So at
the end of step 0 you have the energy of step 0 but the coordinates of
<BR>step1.<BR>But when you come to the replica_exchange() (e.g., step=200) you
pass the <BR>potential energy of step200 but the coordinates of step201, is this
the case? Or what am I missing?</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>kind regards,</DIV>
<DIV> </DIV>
<DIV>servaas <A
href="mailto:gmx-developers@gromacs.org"></A></DIV></BODY></HTML>