X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=01628ecf8f5d807963ece718b706abec4d3c5ca6;hb=848f7c55b76028ff715716f360a5a06c4b51e2ef;hp=8880628a529a88e24f5dc71a82aeb45603076b44;hpb=c78893ac5f83aa71d686ad2b1fc4393f03228ede;p=unres.git

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 8880628..01628ec 100644
--- 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'/
@@ -351,6 +345,7 @@ cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 cd   &   (ihpb(i),jhpb(i),i=1,nss)
       do i=nnt,nct-1
         scheck=.false.
+        if (dyn_ss) goto 10
         do ii=1,nss
           if (ihpb(ii).eq.i+nres) then
             scheck=.true.