Dear all,
I'm using AMBER8. I want to fix some atoms during MD, then I use
ibelly=1. However I find those atoms cannot be fixed unless I change
"ntb=2 ntp=1" to "ntb=1, ntp=0".
Could you please give me some idea on how to fix atoms at constant
pressure(ntb=2)?
# Control section
&cntrl
nstlim=50000 , dt=0.002, ntx=1, irest=0, ntpr=500, ntwr=500,ntwx=500 ,
tempi=10.0, temp0=298.15, dtemp=10.0, ntt=1, tautp=2.0, ig=2858,
ntb=1, ntp=0,
ntc=2, ntf=2,
nrespa=1,
cut = 10.0,
ibelly=1,
&end
&ewald
&end
G1
ATOM 1 1288
END
G2
ATOM 1290 1290
END
G3
ATOM 1302 1818
END
END
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Received on Fri Dec 08 2006 - 16:23:05 PST
