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zmiany w Cmake i dodanie sprawdzenia gradientu
[unres.git]
/
source
/
unres
/
src_MD-M
/
MD.F
diff --git
a/source/unres/src_MD-M/MD.F
b/source/unres/src_MD-M/MD.F
index
f65a527
..
b740de7
100644
(file)
--- a/
source/unres/src_MD-M/MD.F
+++ b/
source/unres/src_MD-M/MD.F
@@
-209,9
+209,12
@@
c Variable time step algorithm.
write (67,'(80f10.5)') (v_transf(i),i=1,ind)
#endif
endif
write (67,'(80f10.5)') (v_transf(i),i=1,ind)
#endif
endif
+ call check_cartgrad
if (mod(itime,ntwx).eq.0) then
write (tytul,'("time",f8.2)') totT
if(mdpdb) then
if (mod(itime,ntwx).eq.0) then
write (tytul,'("time",f8.2)') totT
if(mdpdb) then
+ call check_cartgrad
+ write(iout,*) "kupa gowna"
call hairpin(.true.,nharp,iharp)
call secondary2(.true.)
call pdbout(potE,tytul,ipdb)
call hairpin(.true.,nharp,iharp)
call secondary2(.true.)
call pdbout(potE,tytul,ipdb)