Hi All,
Can anyone please tell me how to define simulation time in a mdp file. I have
the following mdp file and I want to run a simulation for 50 nano seconds. How
should I define it in this mdp file?
;
; User spoel (236)
; Wed Nov 3 17:12:44 1993
; Input file
;
cpp = /usr/bin/cpp
define = -DFLEX_SPC
constraints = none
integrator = steep
nsteps = 1000
;
; Energy minimizing stuff
;
emtol = 100
emstep = 0.01
nstcomm = 1
ns_type = grid
rlist = 1
rcoulomb = 1.0
rvdw = 1.0
Tcoupl = no
Pcoupl = no
gen_vel = no
Any suggestion is welcome.
Regards,
Anirban Ghosh
M.Tech Bioinformatics
University of Hyderabad
Hyderabad - 500 046
Andhra Pradesh
India
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