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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
(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
END DO
END DO
do i=1,ntyp
@@
-3273,8
+3273,9
@@
enddo
ip(5)=0.2
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), &
! 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)
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
sigeps=dsign(1.0D0,epsij)
epsij=dabs(epsij)
aa_aq_cat(i,j)=epsij*rrij*rrij