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Merge branch 'bartek' of mmka.chem.univ.gda.pl:unres into bartek
[unres.git]
/
source
/
wham
/
src
/
parmread.F
diff --git
a/source/wham/src/parmread.F
b/source/wham/src/parmread.F
index
d8d7817
..
1b66ce0
100644
(file)
--- a/
source/wham/src/parmread.F
+++ b/
source/wham/src/parmread.F
@@
-23,7
+23,6
@@
C
include 'COMMON.FREE'
character*1 t1,t2,t3
character*1 onelett(4) /"G","A","P","D"/
include 'COMMON.FREE'
character*1 t1,t2,t3
character*1 onelett(4) /"G","A","P","D"/
- character*1 toronelet(-2:2)/"p","a","G","A","P"/
logical lprint
dimension blower(3,3,maxlob)
character*800 controlcard
logical lprint
dimension blower(3,3,maxlob)
character*800 controlcard
@@
-76,6
+75,7
@@
c
wtor=ww(13)
wtor_d=ww(14)
wvdwpp=ww(16)
wtor=ww(13)
wtor_d=ww(14)
wvdwpp=ww(16)
+ wstrain=ww(15)
wbond=ww(18)
wsccor=ww(19)
wbond=ww(18)
wsccor=ww(19)
@@
-529,12
+529,12
@@
C
C
C 6/23/01 Read parameters for double torsionals
C
C
C 6/23/01 Read parameters for double torsionals
C
- do i=0,ntortyp-1
- do j=-ntortyp,ntortyp
+ do i=1,ntortyp
+ do j=1,ntortyp
do k=1,ntortyp
read (itordp,'(3a1)') t1,t2,t3
do k=1,ntortyp
read (itordp,'(3a1)') t1,t2,t3
- if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
- & .or. t3.ne.toronelet(k)) then
+ if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
+ & .or. t3.ne.onelett(k)) then
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
stop "Error in double torsional parameter file"
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
stop "Error in double torsional parameter file"