cat < mdin minimize structure &cntrl imin=1, maxcyc=100, cut=300.0, igb=2, saltcon=0.2, gbsa=1, ntpr=10, ntx=1, ntb=0, ntr=1, &end keep all atoms frozen 5.0 RES 1 108 END END eof sander -O -i mdin \ -c trx.crd -p trx.top -ref trx.crd -o trx.min.out -r trx.rst