Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

[unres4.git] / source / unres / io_config.F90

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 626d03f..131c789 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -2679,7 +2679,7 @@
        (alphasur(k,i,j),k=1,4),sigmap1(i,j),sigmap2(i,j), &           !6 w tej linii
        chis(i,j),chis(j,i)                                            !2 w tej linii
         endif
-!       print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i) 
+       print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i), wqdip(1,i,j)
        END DO
       END DO
       do i=1,ntyp
@@ -3273,8 +3273,9 @@
             enddo
             ip(5)=0.2
 
-      do i=1,ntyp
-       do j=1,ntyp_molec(5)
+      do j=1,ntyp_molec(5)
+       do i=1,ntyp
+!       do j=1,ntyp_molec(5)
 !        write (*,*) "Im in ALAB", i, " ", j
         read(iion,*) &
        epscat(i,j),sigmacat(i,j), &
@@ -3334,6 +3335,7 @@
         do j=1,ntyp_molec(5)
           epsij=epscat(i,j)
           rrij=sigmacat(i,j)
+          rrij=rrij**expon
           sigeps=dsign(1.0D0,epsij)
           epsij=dabs(epsij)
           aa_aq_cat(i,j)=epsij*rrij*rrij