Correction of D-AA to parmread

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

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index a38147f..dc040cb 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -1038,22 +1038,26 @@ C
         write (iout,*) 'Type',i
         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
         endif
-c        B1(1,i)  = b(3)
-c        B1(2,i)  = b(5)
-c        B1(1,-i) = b(3)
-c        B1(2,-i) = -b(5)
+        b(3,-i)= b(3,i)
+        b(5,-i)=-b(5,i)
+        b(4,-i)=-b(4,i)
+        b(2,-i)= b(2,i)     
+        B1(1,i)  = b(3,i)
+        B1(2,i)  = b(5,i)
+        B1(1,-i) = b(3,i)
+        B1(2,-i) = -b(5,i)
 c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
-c        B1tilde(1,i) = b(3)
-c        B1tilde(2,i) =-b(5)
-c        B1tilde(1,-i) =-b(3)
-c        B1tilde(2,-i) =b(5)
+        B1tilde(1,i) = b(3,i)
+        B1tilde(2,i) =-b(5,i)
+        B1tilde(1,-i) =-b(3,i)
+        B1tilde(2,-i) =b(5,i)
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
-c        B2(1,i)  = b(2)
-c        B2(2,i)  = b(4)
-c        B2(1,-i)  =b(2)
-c        B2(2,-i)  =-b(4)
+        B2(1,i)  = b(2,i)
+        B2(2,i)  = b(4,i)
+        B2(1,-i)  =b(2,i)
+        B2(2,-i)  =-b(4,i)
 cc        B1tilde(1,i) = b(3,i)
 cc        B1tilde(2,i) =-b(5,i)
 C        B1tilde(1,-i) =-b(3,i)
@@ -1361,21 +1365,23 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
         enddo
       enddo
       write(iout,*) "tube param"
-      read(itube,*) epspeptube,sigmapeptube
+      read(itube,*) epspeptube,sigmapeptube,acavtubpep,bcavtubpep,
+     & ccavtubpep,dcavtubpep,tubetranenepep
       sigmapeptube=sigmapeptube**6
       sigeps=dsign(1.0D0,epspeptube)
       epspeptube=dabs(epspeptube)
       pep_aa_tube=4.0d0*epspeptube*sigmapeptube**2
       pep_bb_tube=-sigeps*4.0d0*epspeptube*sigmapeptube
-      write(iout,*) pep_aa_tube,pep_bb_tube
+      write(iout,*) pep_aa_tube,pep_bb_tube,tubetranenepep
       do i=1,ntyp
-       read(itube,*) epssctube,sigmasctube
+       read(itube,*) epssctube,sigmasctube,acavtub(i),bcavtub(i),
+     & ccavtub(i),dcavtub(i),tubetranene(i)
        sigmasctube=sigmasctube**6
        sigeps=dsign(1.0D0,epssctube)
        epssctube=dabs(epssctube)
        sc_aa_tube_par(i)=4.0d0*epssctube*sigmasctube**2
        sc_bb_tube_par(i)=-sigeps*4.0d0*epssctube*sigmasctube
-      write(iout,*) sc_aa_tube_par(i), sc_bb_tube_par(i)
+      write(iout,*) sc_aa_tube_par(i), sc_bb_tube_par(i),tubetranene(i)
       enddo
 
 #ifdef OLDSCP