Equilibration after density MD, restraining protein and ligand &cntrl imin=0, irest=1, ntx=5, nstlim=1, dt=0.002, cut=10, ntb=2, ntp=1, taup=2.0, ntc=2, ntf=2, ntpr=1000, ntwx=1000, ntt=3, gamma_ln=2.0, temp0=300.0, ntr=1, / Keep protein and ligand restrained 32.0 RES 79 341 END END