Restraint improvement attempt &cntrl imin=0, ntr=1, ntpr=50, ntwr=500, iwrap=1, ntwx=500, ntwe=50, ntf=2, ntb=1, igb=0, scnb=2.0, scee=1.2, cut=10.0, nstlim=5000, dt=0.002, tempi=600., temp0=600., ntt=1, tautp=0.5, dtemp=5.0, ntp=0, taup=0.5, npscal=1, ntc=2, tol=0.0001, vlimit=15, lastist = 5000000, lastrst = 5000000, &end &ewald vdwmeth=1, &end Group for restrained atom 2.0 RES 1 936 END END