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<DIV>Dear users:</DIV>
<DIV> </DIV>
<DIV>By using periodic boundary condition, images are existing. If I am
not totally wrong, images should have some influence on our
simulation, right?</DIV>
<DIV> </DIV>
<DIV>Now, in my simulation, a solute is solvated in the water with a small box.
I doubt that images have certain unexpected influence due to the small size of
simulated box. My question is how to eliminate the influence from images?</DIV>
<DIV> </DIV>
<DIV>As known, we can set mdp file with <STRONG>pbc=no</STRONG> to represent the
case without periodic boundary. Somebody can tell me what is the detailed
meaning of pbc=no, and what should be the values for cutoff rvdws,
rcoulomb and rlist?</DIV>
<DIV> </DIV>
<DIV>Besides, what is the difference between pbc=xyz and pbc=full except that
the later denote the case of infinite molecule?</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Thanks very much.</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Xie Yinghong</DIV>
<DIV>HongKong University</DIV></BODY></HTML>