Hello,
I'm new in AMBER. I'm trying to fold the missing sequences of a protein, but in the result the molecules diffuse very far away from each other. Here's my input file:
&cntrl
imin=0, irest=1, ntx=5,
nstlim=250000, dt=0.002,
ntc=2, ntf=2,
ntt=1, tautp=0.5,
tempi=325.0, temp0=325.0,
ntpr=500, ntwx=500,
ntb=0, igb=1,
cut=999., rgbmax=999.
/
Hold the protein fixed
100.0
RES 1 8 27 105
END
END
thank you..
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Received on Mon Aug 13 2012 - 03:30:03 PDT
