cat < mdin equilibrate structure &cntrl imin=0, ntc=2, ntf=2, cut=12.0, igb=2, saltcon=0.2, gbsa=1, ntpr=50, nstlim = 5000, dt=0.002, ntt=1, tempi=0.0, temp0=300.0, tautp=1.0, ntx=1, irest=0, ntb=0, nscm = 1000, ntr=1, &end keep all atoms frozen 1.0 RES 1 108 END END eof sander -O -i mdin \ -c trx.rst -p trx.top -ref trx.rst -o trx.equil.out -r trx.equil.rst