program preppsi character*80 ts write(6,600) 600 format(' Prepares driving script (gopsi) for elstat field' 1 ,/, ' MD solvent correction to vacuum peptide frequencies',/, 2 ' file NAMES.LST with the MD configurations expected',/) is=0 open(8,file='NAMES.LST',status='old') open(9,file='gopsi') 11 read(8,80,end=999,err=999)ts 80 format(A80) is=is+1 do 1 i=1,LEN(ts) 1 if(ts(i:i).ne.' ')goto 2 2 do 3 j=LEN(ts),1,-1 3 if(ts(j:j).ne.' ')goto 4 4 write(9,*)'cp '//ts(i:j)//' tinker.xyz' c c only one of hypsi/chpsi/scpsi to be used c comment out whiechever not used c write(9,*)'$HOME/New/hypsi' c write(9,*)'$HOME/New/chpsi' write(9,*)'$HOME/New/scpsi' c write(9,*)'cp FILE.PSI '//ts(i:j)//'.PSI' goto 11 999 close(8) close(9) write(6,*)is,' structures' write(6,*)'gopsi script made' stop end