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 a055c1d..7a543c4 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -81,7 +81,9 @@ C
       igeom=  8
       intin=  9
       ithep= 11
+      ithep_pdb=51
       irotam=12
+      irotam_pdb=52
       itorp= 13
       itordp= 23
       ielep= 14
@@ -262,15 +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
@@ -562,6 +565,9 @@ C Partition local interactions
       iphi_end=iturn3_end+2
       iturn3_start=iturn3_start-1
       iturn3_end=iturn3_end-1
+      call int_bounds(nres-3,itau_start,itau_end) 
+      itau_start=itau_start+3
+      itau_end=itau_end+3
       call int_bounds(nres-3,iphi1_start,iphi1_end)
       iphi1_start=iphi1_start+3
       iphi1_end=iphi1_end+3
@@ -1088,6 +1094,8 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       idihconstr_end=ndih_constr
       iphid_start=iphi_start
       iphid_end=iphi_end-1
+      itau_start=4
+      itau_end=nres
       ibond_start=2
       ibond_end=nres-1
       ibondp_start=nnt+1