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Fixed eello5, eello6, eturn6, and shortrange RESPA
[unres.git]
/
source
/
unres
/
src_MD-M
/
geomout.F
diff --git
a/source/unres/src_MD-M/geomout.F
b/source/unres/src_MD-M/geomout.F
index
0b711bd
..
eed41a2
100644
(file)
--- a/
source/unres/src_MD-M/geomout.F
+++ b/
source/unres/src_MD-M/geomout.F
@@
-425,6
+425,7
@@
c-----------------------------------------------------------------
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
+ include 'COMMON.REMD'
include 'COMMON.SETUP'
integer itime
double precision energia(0:n_ene)
include 'COMMON.SETUP'
integer itime
double precision energia(0:n_ene)
@@
-509,6
+510,12
@@
C print *,'A CHUJ',potEcomp(23)
line2=' '
endif
if (print_compon) then
line2=' '
endif
if (print_compon) then
+ if(itime.eq.0) then
+ write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+ & ",20a12)"
+ write (istat,format) "#","",
+ & (ename(print_order(i)),i=1,nprint_ene)
+ endif
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
& ",20f12.3)"
write (istat,format) line1,line2,
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
& ",20f12.3)"
write (istat,format) line1,line2,