X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=03f4099aed15873f97aa98cd184792833bea591a;hb=c5ec89bc5a1a6284af47c252d470f4283dfc8988;hp=7db117dffc2a2839a175465ae8c4310d2163f895;hpb=4866688f3356059b9a933ec2be6da24e6784fa9f;p=unres.git

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 7db117d..03f4099 100644
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -164,8 +164,12 @@ c      call memmon_print_usage()
 	rr0(i)=0.0D0
 	a0thet(i)=0.0D0
 	do j=1,2
-	  athet(j,i)=0.0D0
-	  bthet(j,i)=0.0D0
+         do ichir1=-1,1
+          do ichir2=-1,1
+	  athet(j,i,ichir1,ichir2)=0.0D0
+	  bthet(j,i,ichir1,ichir2)=0.0D0
+          enddo
+         enddo
         enddo
 	do j=0,3
 	  polthet(j,i)=0.0D0
@@ -191,15 +195,37 @@ c      call memmon_print_usage()
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
-      do i=1,maxtor
+      do i=-maxtor,maxtor
 	itortyp(i)=0
-	do j=1,maxtor
+       do iblock=1,2
+	do j=-maxtor,maxtor
 	  do k=1,maxterm
-	    v1(k,j,i)=0.0D0
-	    v2(k,j,i)=0.0D0
+	    v1(k,j,i,iblock)=0.0D0
+	    v2(k,j,i,iblock)=0.0D0
           enddo
         enddo
+        enddo
       enddo
+      do iblock=1,2
+       do i=-maxtor,maxtor
+        do j=-maxtor,maxtor
+         do k=-maxtor,maxtor
+          do l=1,maxtermd_1
+            v1c(1,l,i,j,k,iblock)=0.0D0
+            v1s(1,l,i,j,k,iblock)=0.0D0
+            v1c(2,l,i,j,k,iblock)=0.0D0
+            v1s(2,l,i,j,k,iblock)=0.0D0
+          enddo !l
+          do l=1,maxtermd_2
+           do m=1,maxtermd_2
+            v2c(m,l,i,j,k,iblock)=0.0D0
+            v2s(m,l,i,j,k,iblock)=0.0D0
+           enddo !m
+          enddo !l
+        enddo !k
+       enddo !j
+      enddo !i
+      enddo !iblock
       do i=1,maxres
 	itype(i)=0
 	itel(i)=0
@@ -254,9 +280,13 @@ 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'/