zmiany w Cmake i dodanie sprawdzenia gradientu

[unres.git] / source / unres / src_MD-M / MD_A-MTS.F

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 0fe17b0..e0c1cfb 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -232,6 +232,7 @@ c Variable time step algorithm.
         if (mod(itime,ntwx).eq.0) then
           write (tytul,'("time",f8.2)') totT
           if(mdpdb) then
+          call check_ecartint
              call hairpin(.true.,nharp,iharp)
              call secondary2(.true.)
              call pdbout(potE,tytul,ipdb)
@@ -1608,7 +1609,7 @@ c Removing the velocity of the center of mass
       call chainbuild_cart
       call kinetic(EK)
       if (tbf) then
-        call verlet_bath(EK)
+        call verlet_bath
       endif      
       kinetic_T=2.0d0/(dimen3*Rb)*EK
       if(me.eq.king.or..not.out1file)then