Dear Amber users,
I am trying to apply a radius of gyration constraint on my md
simulations with langevin dynamics. But it is not working, it reads the
mdin file however i do not see any output in regards to the restraint
though. I suppose I couldn't get the mdin file constructed correctly. I
copied the mdin file below. I highly appreciate any suggestions.
Thanks,
Nihal
mdin:
&cntrl
imin=1, maxcyc=250000, ncyc=50, ntmin=2,
ntb=0,
ntx=1,
irest=0,
ntpr=100,
ntwr=100,
ntwx=100,
ntwe=100,
dt=0.001,
ntt=3,
ig=-1,
tautp=1,
gamma_ln=20,
ntc=2,
tol=0.00001,
ntf=2,
dielc=1,
cut=9999,
rgbmax=12,
ipol=0,
ifqnt=0,
igb=7,
saltcon=0.15,
rgbmax=12,
ioutfm=1,
&end
ncsu_smd
output_file = 'smd.txt'
output_freq = 50
variable
type = R_OF_GYRATION
i = (1:3687)
path = (34, 40)
harm = (1000.0)
end variable
end ncsu_smd
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Received on Sat Jan 04 2014 - 21:00:02 PST
