include 'COMMON.NAMES'
include 'COMMON.FFIELD'
data restyp /
- &'DD' ,'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'/
data onelet /
- &'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'/
data potname /'LJ','LJK','BP','GB','GBV'/
& "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
& "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
& "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
- & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"," "," "/
+ & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"," "," ",
+ & "DFA DIS","DFA TOR","DFA NEI","DFA BET"/
data wname /
& "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
& "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
& "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR",
- & " "," "/
- data nprint_ene /20/
+ & " "," ","WDFAD","WDFAT","WDFAN","WDFAB"/
+ data nprint_ene /24/
data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
- & 21,0,0,0/
+ & 21,24,25,26,27,0,0,0/
end
c---------------------------------------------------------------------------
subroutine init_int_table