# Protein in water box; simulation at 298K, NPT ntb=2 ntp=1;
 &cntrl
    imin=0,
    ntx=1,

    ntpr=25000, ntwx=25000, ntwe=25000, ntwprt=0,

    ntf=2, ntb=2, cut=12.0, ntp=1,  pres0=1.0, comp=44.6, taup=1.0,

    iwrap=1, nscm=250,

    nstlim=50000000, dt=0.002,

    ntt=3, temp0=298.0, tautp=1.0, gamma_ln=3,

    ntc=2, 

 /

