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respa now working without dfa weights
[unres.git]
/
source
/
unres
/
src_MD
/
energy_split-sep.F
diff --git
a/source/unres/src_MD/energy_split-sep.F
b/source/unres/src_MD/energy_split-sep.F
index
97442a3
..
f40b7af
100644
(file)
--- a/
source/unres/src_MD/energy_split-sep.F
+++ b/
source/unres/src_MD/energy_split-sep.F
@@
-398,13
+398,29
@@
C
107 continue
C BARTEK for dfa test!
107 continue
C BARTEK for dfa test!
- if (wdfa_dist.gt.0) call edfad(edfadis)
+ if (wdfa_dist.gt.0) then
+ call edfad(edfadis)
+ else
+ edfadis=0.0
+ endif
c print*, 'edfad is finished!', edfadis
c print*, 'edfad is finished!', edfadis
- if (wdfa_tor.gt.0) call edfat(edfator)
+ if (wdfa_tor.gt.0) then
+ call edfat(edfator)
+ else
+ edfator=0.0
+ endif
c print*, 'edfat is finished!', edfator
c print*, 'edfat is finished!', edfator
- if (wdfa_nei.gt.0) call edfan(edfanei)
+ if (wdfa_nei.gt.0) then
+ call edfan(edfanei)
+ else
+ edfanei=0.0
+ endif
c print*, 'edfan is finished!', edfanei
c print*, 'edfan is finished!', edfanei
- if (wdfa_beta.gt.0) call edfab(edfabet)
+ if (wdfa_beta.gt.0) then
+ call edfab(edfabet)
+ else
+ edfabet=0.0
+ endif
c print*, 'edfab is finished!', edfabet
c
c Calculate the short-range part of Evdwpp
c print*, 'edfab is finished!', edfabet
c
c Calculate the short-range part of Evdwpp