equil md
&cntrl
irest=1, ntx=5,    ! restart MD
imin=0,              ! run MD
ntb=2, ntp=1, taup=2.0, pres0=1.0,  ! periodic box
ntpr=10000, ntwr=100000, ntwx=10000,
ntt=3, gamma_ln=1.0, tempi = 300.0, temp0 = 300.0,
ntf=2, ntc=2, iwrap=1,     ! SHAKE
ig=-1,
nstlim=10000000, dt=0.001, ! steptime
cut=10.0,
/
