program prephyd3 character*80 ts write(6,600) 600 format(' Prepares driving script (gohyd) for multiple-frequency' 1 ,/, ' MD solvent correction to vacuum peptide frequencies',/, 2 ' file NAMES.LST with the MD configurations expected',/, 2 ' files BIJ.SCR SMALL.FC SMALL.X CCT.INP HYPEP.OPT AUTO',/, 4 ' FTRY.INP FILE.TEN should be made, too',/, 3 ' see program hypep') is=0 open(8,file='NAMES.LST',status='old') open(9,file='gohyd') 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' write(9,*)'hypep' write(9,*)'new1' write(9,*)'new4' write(9,*)'new5' write(9,*)'cp DOG.TAB '//ts(i:j)//'.tab' goto 11 999 close(8) close(9) write(6,*)is,' structures' write(6,*)'gohyd script made' stop end