first md for solvent &cntrl imin=0, irest=0, ntx=1, ntb=1, ntr=1, ntc=2, ntf=2, tempi=0.0, temp0=300.0, ntt=3, gamma_ln=1.0, nstlim=10000, dt=0.002, ntpr=100, ntwx=500, ntwr=1000, cut=10.0 / Hold carbon nanotubes fixed 15.0 ATOM 1 144 END END