igeom= 8
intin= 9
ithep= 11
+ ithep_pdb=51
irotam=12
+ irotam_pdb=52
itorp= 13
itordp= 23
ielep= 14
dsc(ntyp1)=0.0D0
do i=-maxtor,maxtor
itortyp(i)=0
+cc write (iout,*) "TU DOCHODZE",i,itortyp(i)
do iblock=1,2
do j=-maxtor,maxtor
do k=1,maxterm
include 'COMMON.NAMES'
include 'COMMON.FFIELD'
data restyp /
- &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
+ &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+ & 'DSG','DGN','DSN','DTH',
&'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
&'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
- &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+ &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+ &'AIB','ABU','D'/
data onelet /
- &'z','p','k','r','h','d','e','n','q','s','t','g',
+ &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
&'a','y','w','v','l','i','f','m','c','x',
&'C','M','F','I','L','V','W','Y','A','G','T',
- &'S','Q','N','E','D','H','R','K','P','X'/
+ &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
data potname /'LJ','LJK','BP','GB','GBV'/
data ename /
& "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",