#we will start the system from a low temperature of 100 K and gradually heat up to 300 K over 2 picosecond of simulation time. We will perform this stage of equilibration with the volume held constant. #Heating up the system equilibration stage 1 &cntrl nmropt = 1, imin = 0, irest = 0, ntx = 1, ntb = 1, cut = 10, ntr = 1, ntc = 2, ntf = 2, nstlim = 10000, dt = 0.002, ntt = 3, gamma_ln = 1.0, ntpr= 500, ntwr= 1000, ntwx= 1000, tempi = 00.0, temp0= 273.0, ntwprt = 5550, &end &wt type='TEMP0', istep1=0, istep2=500, value1= 0.0, value2= 50.0, &end &wt type='TEMP0', istep1=500, istep2=1000, value1= 50.0, value2=100.0, &end &wt type='TEMP0', istep1=1000, istep2=1500, value1= 100.0, value2=150.0, &end &wt type='TEMP0', istep1=1500, istep2=2000, value1= 150.0, value2=200.0, &end &wt type='TEMP0', istep1=2000, istep2=2500, value1= 200.0, value2=250.0, &end &wt type='TEMP0', istep1=2500, istep2=3000, value1= 250.0, value2=273.0, &end &wt type='TEMP0', istep1=3000, istep2=10000, value1= 273.0, value2=273.0, &end &wt type='END', &end LISTOUT=POUT DISANG=RST.therm Hold the fur-DNA complex fixed 10.0 RES 1 312 END END