pierwsza proba merga devela do adasko

[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 023baa9..1144934 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -1260,6 +1260,7 @@ c            accel(j)=aux(j)+0.5d0*(d_a(j,i)-d_a_old(j,i))
 c            if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
             if (dabs(accel(j)).gt.dabs(accel_old(j))) then
               dacc=dabs(accel(j)-accel_old(j))
+c              write (iout,*) i,dacc
               if (dacc.gt.amax) amax=dacc
             endif
           enddo
@@ -1289,6 +1290,7 @@ c            accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
 c          if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
           if (dabs(accel(j)).gt.dabs(accel_old(j))) then
             dacc=dabs(accel(j)-accel_old(j))
+c            write (iout,*) "side-chain",i,dacc
             if (dacc.gt.amax) amax=dacc
           endif
         enddo
@@ -1606,7 +1608,7 @@ 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