<div>Hi,</div>
<div> </div>
<div>I am using tpbconv and mdrun to extend a simulation. I use it with the append option but the files still get overwritten or erased. Can someone help me in this regard?</div>
<div> </div>
<div>Pooja</div>
<div> </div>
<div> </div>
<div>Commands (in python)</div>
<div>cmd = '(%s/tpbconv -extend %f -s rex_%d.tpr -o rex_%d.tpr)' %(GROMPATH,dtstep,i,i)<br> os.system(cmd)<br> time.sleep(1)<br> cmd = 'nbs submit -command "'<br> cmd += '(%s/mdrun_mpi -noh -noversion -s rex_%d.tpr -e rex_%d -c after_rex_%d -cpi restart%d -cpo restart%d -append -g rexlog%d -x rextraj%d >/dev/null); ' %(GROMPATH,i,i,i,i,i,i,i)<br>
cmd += '" '<br> cmd += '-nproc 1 '<br> cmd += '-name "GENHAM-DIHEDRAL-%d" '%(i)<br> cmd += '-mail start end '<br> cmd += '-elapsed_limit 16h >> rexid'<br>
os.system(cmd)</div>
<div><br clear="all"><br>-- <br>Quaerendo Invenietis-Seek and you shall discover.<br></div>