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<DIV>Hi, <SPAN class=sender>David van der Spoel</SPAN> </DIV>
<DIV> </DIV>
<DIV>I used the periodic boundary conditions. The box
is 3.006x3.002x6.000 along x,y,z
direction,respectively.The following is the em.mdp file. </DIV>
<DIV> </DIV>
<DIV>;<BR>; User xiao<BR>
; 2008.9.28 10:23<BR>
; Input file<BR>;<BR>
cpp
= /usr/bin/cpp<BR>
define
= -DFLEXIBLE<BR>
constraints = none<BR>
integrator =
steep<BR>
nsteps
= 20000<BR>
nstcomm
= 1<BR>
ns_type
= grid<BR>
rlist
= 0.8<BR>coulombtype
= cut-off<BR>
rcoulomb
= 1.2<BR>
vdwtype
= cut-off<BR>
rvdw
= 1.2<BR>
Tcoupl
= no<BR>
Pcoupl
= no<BR>
gen_vel
= no<BR></DIV>
<DIV>Please help me. Thanks again!</DIV>
<DIV> </DIV>
<DIV>H. Y. Xiao<BR> </DIV></FONT>
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