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Clean-up in parmread for src-MD and src-MD-M
[unres.git]
/
source
/
wham
/
src-M
/
parmread.F
diff --git
a/source/wham/src-M/parmread.F
b/source/wham/src-M/parmread.F
index
cac4bd6
..
80ae41d
100644
(file)
--- a/
source/wham/src-M/parmread.F
+++ b/
source/wham/src-M/parmread.F
@@
-982,8
+982,10
@@
C
bpp (i,j)=-2.0D0*epp(i,j)*rri
ael6(i,j)=elpp6(i,j)*4.2D0**6
ael3(i,j)=elpp3(i,j)*4.2D0**3
bpp (i,j)=-2.0D0*epp(i,j)*rri
ael6(i,j)=elpp6(i,j)*4.2D0**6
ael3(i,j)=elpp3(i,j)*4.2D0**3
+ lprint=.true.
if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
& ael6(i,j),ael3(i,j)
if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
& ael6(i,j),ael3(i,j)
+ lprint=.false.
enddo
enddo
C
enddo
enddo
C
@@
-1034,7
+1036,7
@@
C---------------------- GB or BP potential -----------------------------
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp
- chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
+ chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
enddo
endif
if (lprint) then
enddo
endif
if (lprint) then