dzialajacy grad check....

diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index e333657..17aa073 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index cd1bd7b..a0005f6 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C

-C 2 5 250
+C 2 5 274

       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'

-      write(iout,*)'Version 2.5 build 250'
-      write(iout,*)'compiled Thu Jun 14 07:01:36 2012'
+      write(iout,*)'Version 2.5 build 274'
+      write(iout,*)'compiled Fri Jun 15 02:51:50 2012'

       write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
       write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 3979f64..f07517b 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -5880,13 +5880,14 @@ c(see comment below)
 cc Omicron is flat angle depending on the value of first digit 
 c(see comment below)
 
 cc Omicron is flat angle depending on the value of first digit 
 c(see comment below)
 

-        gloci=0.0D0
-        do intertyp=1,1 !intertyp
+        
+        do intertyp=1,3 !intertyp

 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca
 c   2 = Ca...Ca...Ca...SC
 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca
 c   2 = Ca...Ca...Ca...SC

-c   3 = SC...Ca...Ca...SC
+c   3 = SC...Ca...Ca...SCi
+        gloci=0.0D0

         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
      &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
      &      (itype(i-1).eq.21)))
         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
      &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
      &      (itype(i-1).eq.21)))

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index 2068031..dd4db24 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -334,13 +334,13 @@ c    Obtaining the gamma derivatives from sine derivative
             ctgt=cost/sint
             ctgt1=cost1/sint1
             cosg_inv=1.0d0/cosg
             ctgt=cost/sint
             ctgt1=cost1/sint1
             cosg_inv=1.0d0/cosg

-            dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,1,i-1)
-     &        -(fac0*vp1(j)+sing*dc_norm2(j,i-2+nres))
+            dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+     &        -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))

      &        *vbld_inv(i-2+nres)
             dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
             dsintau(j,3,2,i)=
      &        *vbld_inv(i-2+nres)
             dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
             dsintau(j,3,2,i)=

-     &        -sing*(ctgt1*domicron(j,2,2,i-1)+ctgt*domicron(j,1,1,i))
-     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1+nres)
+     &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
+     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)

             dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
 c Bug fixed 3/24/05 (AL)
             dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
             dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
 c Bug fixed 3/24/05 (AL)
             dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)

@@ -352,18 +352,19 @@ c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 c   Obtaining the gamma derivatives from cosine derivative
         else
            do j=1,3
 c   Obtaining the gamma derivatives from cosine derivative
         else
            do j=1,3

-           dcostau(j,3,1,i)=fac1*dcosomicron(j,2,1,i-1)+fac3*
-     &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
+           dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+     &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*

      &     dc_norm2(j,i-2+nres))/vbld(i-2+nres)
            dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
      &     dc_norm2(j,i-2+nres))/vbld(i-2+nres)
            dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)

-           dcostau(j,3,2,i)=fac1*dcosomicron(j,2,2,i-1)+fac2*
-     &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,2,i-1)+fac4*
+           dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+     &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*

      &     dcosomicron(j,1,1,i)
            dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
            dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
      &     dcosomicron(j,1,1,i)
            dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
            dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*

-     &     dcostau(j,3,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
+     &     dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*

      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
            dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
            dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)

+          write(iout,*) "else",i 

          enddo
         endif                                                                                            
       enddo
          enddo
         endif                                                                                            
       enddo