intoduction of quartic restrains in multichain, bugfix in single chain

[unres.git] / source / unres / src_MD / parmread.F

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index b7953b3..bfb4c22 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -210,6 +210,7 @@ C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
 C
       read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
      &  ntheterm3,nsingle,ndouble
+C      print *, "tu"
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
       read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
       do i=-ntyp1,-1
@@ -249,6 +250,7 @@ c VAR:ntethtyp is type of theta potentials type currently 0=glycine
 c VAR:1=non-glicyne non-proline 2=proline
 c VAR:negative values for D-aminoacid
       do i=0,nthetyp
+C        print *,i
         do j=-nthetyp,nthetyp
           do k=-nthetyp,nthetyp
             read (ithep,'(6a)',end=111,err=111) res1
@@ -642,15 +644,15 @@ c      write (iout,*) 'ntortyp',ntortyp
 C
 C 6/23/01 Read parameters for double torsionals
 C
-      do i=0,ntortyp-1
-        do j=-ntortyp+1,ntortyp-1
-          do k=-ntortyp+1,ntortyp-1
+      do i=1,ntortyp
+        do j=1,ntortyp
+          do k=1,ntortyp
             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-c              write (iout,*) "OK onelett",
-c     &         i,j,k,t1,t2,t3
+              write (iout,*) "OK onelett",
+     &         i,j,k,t1,t2,t3
 
-            if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) 
-     &        .or. t3.ne.toronelet(k)) then
+            if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
+     &        .or. t3.ne.onelett(k)) then
               write (iout,*) "Error in double torsional parameter file",
      &         i,j,k,t1,t2,t3
 #ifdef MPI
@@ -729,6 +731,7 @@ cc maxinter is maximum interaction sites
         do j=1,nsccortyp
          read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
      &             nlor_sccor(i,j)
+          print *,i,j,l
           v0ijsccor=0.0d0
           v0ijsccor1=0.0d0
           v0ijsccor2=0.0d0
@@ -772,8 +775,8 @@ cc maxinter is maximum interaction sites
             endif
              endif
              endif 
-         read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
-     &    ,v2sccor(k,l,i,j) 
+C         read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
+C     &    ,v2sccor(k,l,i,j) 
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
             v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
             v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
@@ -866,8 +869,8 @@ c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
         B1tilde(1,i) = b(3)
         B1tilde(2,i) =-b(5)
-        B1tilde(1,-i) =-b(3)
-        B1tilde(2,-i) =b(5)
+C        B1tilde(1,-i) =-b(3)
+C        B1tilde(2,-i) =b(5)
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
         B2(1,i)  = b(2)