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<DIV><FONT face=Arial size=2>Forgive me to start a new thread about this but in
the other the discussion was meanly about free energy caculations.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>What I wanted to do is just simple hamiltonian
replica exchange to increase sampling. For every replica I have a different
topology with a different hamiltonian. So the swapping criterium
is:</FONT></DIV>
<DIV><FONT face=Arial
size=2>-betam[Em(Xn)-Em(Xm)]-betan[En(Xm)-En(Xn)]</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>So two extra energy evaluations needed are: Em(Xn)
and En(Xm) respectivly the energy of configuration Xn with hamoltonian m and the
energy of configuration Xm with hamiltonina n. </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>So my question is there an exixting function that I
can use to calculate the energy of a configuration with another topology file?
If not what would you be the best strategy to create one? </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>kind regards,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>servaas</FONT></DIV></BODY></HTML>