wprowadzenie lipidow

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

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index a650241..c4baab2 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -119,6 +119,14 @@ C
       icsa_in=40
 crc for ifc error 118
       icsa_pdb=42
+C Lipidic input file for parameters range 60-79
+      iliptranpar=60
+C input file for transfer sidechain and peptide group inside the
+C lipidic environment if lipid is implicite
+
+C DNA input files for parameters range 80-99
+C Suger input files for parameters range 100-119
+C All-atom input files for parameters range 120-149
 C
 C Set default weights of the energy terms.
 C
@@ -245,6 +253,22 @@ C Initialize the bridge arrays
        ihpb(i)=0
        jhpb(i)=0
       enddo
+C Initialize correlation arrays
+      do i=-maxtor,maxtor
+       do k=1,2
+        b1(k,i)=0.0
+        b2(k,i)=0.0
+        b1tilde(k,i)=0.0
+c        b2tilde(k,i)=0.0
+        do j=1,2
+        CC(j,k,i)=0.0
+        Ctilde(j,k,i)=0.0
+        DD(j,k,i)=0.0
+        Dtilde(j,k,i)=0.0
+        EE(j,k,i)=0.0
+        enddo
+       enddo
+      enddo
 C
 C Initialize timing.
 C
@@ -267,8 +291,8 @@ C
 C Initialize constants used to split the energy into long- and short-range
 C components
 C
-      r_cut=2.0d0
-      rlamb=0.3d0
+C      r_cut=2.0d0
+C      rlamb=0.3d0
 #ifndef SPLITELE
       nprint_ene=nprint_ene-1
 #endif
@@ -377,6 +401,7 @@ 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.
@@ -615,6 +640,8 @@ C Partition local interactions
       call int_bounds(nct-nnt,ibondp_start,ibondp_end) 
       ibondp_start=ibondp_start+nnt
       ibondp_end=ibondp_end+nnt
+      call int_bounds(nres,ilip_start,ilip_end)
+      ilip_start=ilip_start
       call int_bounds1(nres-1,ivec_start,ivec_end) 
 c      print *,"Processor",myrank,fg_rank,fg_rank1,
 c     &  " ivec_start",ivec_start," ivec_end",ivec_end
@@ -1139,6 +1166,8 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       iset_end=nres+1
       iint_start=2
       iint_end=nres-1
+      ilip_start=1
+      ilip_end=nres
 #endif
       return
       end