Backup before merge with adasko

[unres.git] / source / unres / src_MD / initialize_p.F

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 8880628..7a543c4 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -193,14 +193,12 @@ c      call memmon_print_usage()
       dsc(ntyp1)=0.0D0
       do i=1,maxtor
        itortyp(i)=0
-       do iblock=1,2
        do j=1,maxtor
          do k=1,maxterm
-           v1(k,j,i,iblock)=0.0D0
-           v2(k,j,i,iblock)=0.0D0
+           v1(k,j,i)=0.0D0
+           v2(k,j,i)=0.0D0
           enddo
         enddo
-        enddo
       enddo
       do i=1,maxres
        itype(i)=0
@@ -256,13 +254,9 @@ c-------------------------------------------------------------------------
       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'/
@@ -270,15 +264,16 @@ c-------------------------------------------------------------------------
      &   "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