aarex.pl -n 100 -par archive,psf=struct/cpept_h.psf -temp 16:298:400 -dir ./cph_gb_rex -charmmlog logfile -mdpar param=22x,lang,langfbeta=5.0,dynoutfrq=500,dynsteps=500,gb=gbsw,gbswsgamma=0.005,scalerad=nina,cutnb=24.0,cutoff=20.0,cuton=20.0,phmd=1,phmdpar=toppar/phmd.in,phmdpri=500,phmdph=4.0 -custom setup toppar/setup.str cpept_h.crd