second md for whole system &cntrl imin=0, irest=1, ntx=7, ntb=2, pres0=1.0, ntp=1, taup=2.0 cut=10.0, ntr=1, ntc=2, ntf=2, tempi=300.0, temp0=300.0, ntt=3, gamma_ln=1.0, nstlim=200000, dt=0.002, ntpr=100, ntwx=100, ntwr=1000 / Holod carbon nanotubs fixed 15.0 ATOM 1 144 END END