Alanine NEB initial MD with small K &cntrl imin = 0, irest = 0, ntc=1, ntf=1, ntpr=50, ntwx=500, ntb = 0, cut = 999.0, rgbmax=999.0, igb = 1, saltcon=0.2, nstlim = 40000, nscm=0, dt = 0.0005, ntt = 3, gamma_ln=1000.0, tempi=0, temp0=300, ineb = 1,skmin = 10,skmax = 10, nmropt=1 / &wt type='TEMP0', istep1=0,istep2=35000, value1=0.0, value2=300.0 / &wt type='END' /