Dear amber users:
I want to use ibelly to fix part of the protein, but is seems don't work properly, I can't identify what is the problem, anyone can help me? Here is my input file:
# Control section
&cntrl
nmropt=1,ipnlty=1,
nstlim=50000, dt=0.002, ntx=5, irest=1, ntpr=500, ntwr=500,ntwx=500,
tempi=298.15, temp0=298.15, ntt=1, tautp=2.0,
ntb=2, ntp=1,
ntc=2, ntf=2,
nrespa=1,
cut = 10.0,
ibelly=1,
&end
&ewald
&end
&wt type='REST',istep1=1,istep2=50000,
value1=1.0, value2=1.0,&end
&wt type='END', &end
LISTOUT=dmd1.fout
LISTIN=POUT
DISANG=RST1.dist
GROUP INPUT FOR IBELLY
RES 1 24
END
GROUP INPUT FOR IBELLY
RES 26 158
END
GROUP INPUT FOR IBELLY
RES 160 174
END
GROUP INPUT FOR IBELLY
RES 176 212
END
GROUP INPUT FOR IBELLY
RES 214 6366
END
GROUP INPUT FOR IBELLY
ATOM 363 366
END
GROUP INPUT FOR IBELLY
ATOM 371 372
END
GROUP INPUT FOR IBELLY
ATOM 2433 2436
END
GROUP INPUT FOR IBELLY
ATOM 2449 2450
END
GROUP INPUT FOR IBELLY
ATOM 2676 2679
END
GROUP INPUT FOR IBELLY
ATOM 2688 2689
END
END
2010-09-28
qiaoyan
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Received on Mon Sep 27 2010 - 19:30:04 PDT
