300K constant temp QMMMMD &cntrl imin=0, ntb=1 cut=8.0, ntc=2, ntf=2, tempi=300.0, temp0=300.0, ntt=3, gamma_ln=1.0, nstlim=1000, dt=0.002, ntpr=1, ntwx=1,ifqnt=1 / &qmmm qmmask=':1-2', qmcharge=0, qm_theory='PM3' qmshake=1, qm_ewald=1, qm_pme=1 /