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3Â¥: Originally posted by fxpy631 at 2013-10-17 18:52:29
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;        Wed Nov  3 17:12:44 1993
;        Input file
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cpp                 =  /usr/bin/cpp
;define              =  -DFLEX_SPC
constraints         =  none
integrator          =  steep
nsteps              =  30000
;
;        Energy minimizing stuff
;
emtol               =  10
emstep              =  0.01

nstcomm             =  1
ns_type             =  grid
rlist               =  1.2
rcoulomb            =  1.2
rvdw                =  1.2
Tcoupl              =  no
Pcoupl              =  no
gen_vel             =  no


nstxout             =  1000
nstvout             =  1000
nstfout             =  1000
nstxtcout           =  1000       
nstlog              =  1000
nstenergy           =  1000

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4Â¥: Originally posted by fangsteel at 2013-10-17 21:28:12
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5Â¥: Originally posted by fxpy631 at 2013-10-18 11:01:59
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