peaks := c13no_unfold2,c13no_ar,n15no_candid # names of peak lists prot := at3g01050 # names of proton lists tolerance := 0.03, 0.04, 0.4 # chemical shift tolerances (ppm); # order: 1H(a), 1H(b), 13C/15N(a), 13C/15N(b) #cal := 3.0E7, 7.0E8, 3.0E8 # calibration constants (will be determined # automatically by CANDID, if commented out) subroutine ANNEAL # subroutine for structure calculation var n ./init # re-initialize read upl cycle$cycle.upl # NOE upper distance limits from CANDID # read upl hbonds.upl append # additional upper distance limits # read lol hbonds.lol append # additional lower distance limits read aco $name.aco # angle constraints # ssbond 179-214 # disulfide bond seed=5671 # random number generator seed n=100 # number of start conformers nproc=4 if (def('nproc')) n=nint(real(n)/nproc)*nproc # adapt to a multiple of number of CPUs calc_all structures=n steps=10000 # structure calculation overview cycle$cycle structures=20 cor # write overview file and coordinates end candid peaks=$peaks prot=$prot calculation=ANNEAL