Who would be so kind to adapt the awk script below (from thermodynamic
integration tutorial A6)
BEGIN{ isd=0; epsum=0; npts=0 }
/Molecular dynamics:/{
while( $1 != "nstlim") getline;
split($3,a,",");
nstlim = a[1];
}
/DV\/DL,/{ isd=1}
/NSTEP/{ if(isd == 1 ){nstep = $3 ; tim = $6; }}
/EPtot/ {
if(isd == 1 ) {
if( nstep >= nstart ) {
npts += 1;
eptot = $9;
epsum = epsum + $9;
print tim,eptot,epsum/npts ;
}
isd = 0;
}
}
to get cumulative average for both PM3ESCF and EPtot for QM/MM (tutorial A2). I
should certainly learn the language for such scripts, though I am immediately
interested in the reliability of PM3ESCF in relation to nstlim#.
Thanks a lot
francesco pietra
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Received on Sun Aug 05 2007 - 06:07:36 PDT
