[gmx-users] minimization problem

[Hongyan Xiao]

Hi, David van der Spoel 

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. 

;
;       User xiao
;       2008.9.28 10:23
;       Input file
;
cpp                 =  /usr/bin/cpp
define              =  -DFLEXIBLE
constraints         =  none
integrator          =  steep
nsteps              =  20000
nstcomm             =  1
ns_type             =  grid
rlist               =  0.8
coulombtype         =  cut-off
rcoulomb            =  1.2
vdwtype             =  cut-off
rvdw                =  1.2
Tcoupl              =  no
Pcoupl              =  no
gen_vel             =  no

Please help me. Thanks again!

H. Y. Xiao
 
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