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distance constraint energy calculation in wham
[unres4.git]
/
source
/
wham
/
io_wham.F90
diff --git
a/source/wham/io_wham.F90
b/source/wham/io_wham.F90
index
b6ee200
..
187502e
100644
(file)
--- a/
source/wham/io_wham.F90
+++ b/
source/wham/io_wham.F90
@@
-461,6
+461,7
@@
allocate(ww(max_eneW))
wscloc=ww(12)
wtor=ww(13)
wtor_d=ww(14)
wscloc=ww(12)
wtor=ww(13)
wtor_d=ww(14)
+ wstrain=ww(15)
wvdwpp=ww(16)
wbond=ww(18)
wsccor=ww(19)
wvdwpp=ww(16)
wbond=ww(18)
wsccor=ww(19)
@@
-512,7
+513,7
@@
allocate(ww(max_eneW))
weights(12)=wscloc
weights(13)=wtor
weights(14)=wtor_d
weights(12)=wscloc
weights(13)=wtor
weights(14)=wtor_d
- weights(15)=0 !wstrain !
+ weights(15)=wstrain !0
weights(16)=wvdwpp !
weights(17)=wbond
weights(18)=0 !scal14 !
weights(16)=wvdwpp !
weights(17)=wbond
weights(18)=0 !scal14 !