Dear sir,
I am simulating 120 amino acids protein in that we have already solved 109
residues structure, the structure of the last 11 residue is missing, I want
to hold till 94 while heating, I used input file like this
Stage 1 heating of 0 to 300K
&cntrl
imin=0, irest=1,
ntx=5,
nstlim=10000,
dt=0.002,
ntc=2,
ntf=2,gsba=1,
ntp=0,
taup=0.2,
ntt=3,
gamma_ln=2.0,
tempi=0.0,
temp0=300.0,
ntpr=500,
ntwx=500,
ntb=0,
igb=8,
cut=999.,rgbmax=999.
/
Hold fixed
5.0
RES 1
94
END
END
error in reading namelist cntrl
I got error like this what command I should use can you please find the
mistakes
Thanks in advance
Regards
Shilpa T
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Received on Sun Jan 19 2014 - 20:30:03 PST
