X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=8880628a529a88e24f5dc71a82aeb45603076b44;hb=28c34e29544c2c893d370595a854d963826a1531;hp=7db117dffc2a2839a175465ae8c4310d2163f895;hpb=1da1cacdb0bc45ab8961dbaad1cb2eeed5530ef5;p=unres.git

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 7db117d..8880628 100644
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -193,12 +193,14 @@ 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)=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 i=1,maxres
 	itype(i)=0
@@ -254,9 +256,13 @@ 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'/