# Dane kontrolne obliczen
md_input.append('SEED=-3059743 PDBREF ONE_LETTER MD EXTCONF RESCALE_MODE=2')
ctl_data='nstep='+str(params['nstep'])+' ntwe='+str(params['ntwe'])
# Dane kontrolne obliczen
md_input.append('SEED=-3059743 PDBREF ONE_LETTER MD EXTCONF RESCALE_MODE=2')
ctl_data='nstep='+str(params['nstep'])+' ntwe='+str(params['ntwe'])