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<DIV>Dear Gmxers:</DIV>
<DIV> </DIV>
<DIV>For some particular reasons, I need to adopt a very small simulation box,
in which box boundary is only ~0.2nm to the surfuce of solute, and PME is
used as coulombtype.</DIV>
<DIV> </DIV>
<DIV>Roughly speaking, I want to observe the displacement of some atoms, which
is however 30% lower than expected. If I enlarge the box, everything goes
smoothly. Has anybody ever used such a small box? Any suggestion will be greatly
appreciately.</DIV>
<DIV> </DIV>
<DIV>As I think, Maybe, the problem is from periodic boundary condition and
long-range interactions treatment? But I can not find the relevant information
both in manual and in mailinglist.</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Thanks.</DIV>
<DIV> </DIV>
<DIV>Xie Yinghong</DIV>
<DIV>Hong Kong University</DIV></BODY></HTML>