export STRUCTNAME=Amprenavir
export PNUM=8




export COLNAME=ampCRASH



export LENGTH_NS=100
export OUTPUT_NS=0.000001
export RESTART_NS=0.000001






export INPUTNAME=out/min/min
mkdir out/run
mkdir log
export OUTPUTNAME=out/run/$COLNAME
export JOB_LOG=log/$COLNAME.log
echo namd +p$PNUM run.conf > $JOB_LOG
/d/MD/NAMD/namd2.exe +p$PNUM run.conf > $JOB_LOG
tail $JOB_LOG