update 5D

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

diff --git a/source/unres/src_MD/MD_A-MTS.F b/source/unres/src_MD/MD_A-MTS.F
index 30d72a7..ffafe1d 100644 (file)
--- a/source/unres/src_MD/MD_A-MTS.F
+++ b/source/unres/src_MD/MD_A-MTS.F
@@ -1096,7 +1096,7 @@ c Backup the coordinates, velocities, and accelerations
 
        if(tnp .or. tnp1) then
 #ifndef G77
-        write (iout,'(a3,7f)') "TTT",EK,s_np,potE,pi_np,Csplit,
+        write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
      &                          E_long,energia_short(0)
 #else
         write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
@@ -1681,8 +1681,7 @@ c if the friction coefficients do not depend on surface area
           stdforcp(i)=stdfp*dsqrt(gamp)
         enddo
         do i=nnt,nct
-          stdforcsc(i)=stdfsc(iabs(itype(i)))
-     &                *dsqrt(gamsc(iabs(itype(i))))
+          stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(itype(i)))
         enddo
       endif
 c Open the pdb file for snapshotshots
@@ -1858,7 +1857,7 @@ 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
@@ -2077,8 +2076,8 @@ c      write (iout,*) "RANDOM_VEL dimen",dimen
           lowb=-5*sigv
           highb=5*sigv
           d_t_work_new(ii)=anorm_distr(xv,sigv,lowb,highb)
-c          write (iout,*) "i",i," ii",ii," geigen",geigen(i),
-c     &      " d_t_work_new",d_t_work_new(ii)
+          write (iout,*) "i",i," ii",ii," geigen",geigen(i),
+     &      " d_t_work_new",d_t_work_new(ii)
         enddo
       enddo
       call flush(iout)
@@ -2102,8 +2101,8 @@ c Transform velocities to UNRES coordinate space
             d_t_work(ind)=d_t_work(ind)
      &                      +Gvec(i,j)*d_t_work_new((j-1)*3+k+1)
           enddo
-c          write (iout,*) "i",i," ind",ind," d_t_work",d_t_work(ind)
-c          call flush(iout)
+          write (iout,*) "i",i," ind",ind," d_t_work",d_t_work(ind)
+          call flush(iout)
         enddo
       enddo
 c Transfer to the d_t vector
@@ -2129,10 +2128,10 @@ c      call flush(iout)
           enddo
         endif
       enddo
-c      call kinetic(EK)
-c      write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature",
-c     &  2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1
-c      call flush(iout)
+      call kinetic(EK)
+      write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature",
+     &  2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1
+      call flush(iout)
       return
       end
 #ifndef LANG0