X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMD_A-MTS.F;fp=source%2Funres%2Fsrc_MD-M%2FMD_A-MTS.F;h=dc58df8c90555195b70790518eece9cc1f88b623;hb=8aafca27bccb6ad8deb5a7c8ead021d301ed4afc;hp=42b3af40c1d307c6b697be93a23f8171f06e8f18;hpb=f038962fbb96e0c2c6f1ccb910373ceddd5b387b;p=unres.git

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 42b3af4..dc58df8 100644
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -198,7 +198,7 @@ c Variable time step algorithm.
         if (ntwe.ne.0) then
          if (mod(itime,ntwe).eq.0) then
            call statout(itime)
-           call enerprint(potEcomp)
+C           call enerprint(potEcomp)
 C           print *,itime,'AFM',Eafmforc,etot
          endif
 #ifdef VOUT
@@ -520,6 +520,8 @@ c Second step of the velocity Verlet algorithm
           endif 	    	    
           if (rattle) call rattle2
           totT=totT+d_time
+          totTafm=totT
+C          print *,totTafm,"TU?"
           if (d_time.ne.d_time0) then
             d_time=d_time0
 #ifndef   LANG0
@@ -917,6 +919,7 @@ c Compute the complete potential energy
       potE=potEcomp(0)-potEcomp(20)
 c      potE=energia_short(0)+energia_long(0)
       totT=totT+d_time
+      totTafm=totT
 c Calculate the kinetic and the total energy and the kinetic temperature
       call kinetic(EK)
       totE=EK+potE
@@ -1569,6 +1572,7 @@ c        inquire(file=mremd_rst_name,exist=file_exist)
         endif
         call random_vel
         totT=0.0d0
+        totTafm=totT
        endif
       else
 c Generate initial velocities
@@ -1576,6 +1580,8 @@ c Generate initial velocities
      &   write(iout,*) "Initial velocities randomly generated"
         call random_vel
         totT=0.0d0
+CtotTafm is the variable for AFM time which eclipsed during  
+        totTafm=totT
       endif
 c      rest2name = prefix(:ilen(prefix))//'.rst'
       if(me.eq.king.or..not.out1file)then
@@ -1817,21 +1823,21 @@ c          write (iout,*) "i",i," ii",ii," geigen",geigen(i),
 c     &      " d_t_work_new",d_t_work_new(ii)
         enddo
       enddo
-       if (SELFGUIDE.gt.0) then
-       distance=0.0
-       do j=1,3
-       vec_afm(j)=c(j,afmend)-c(j,afmbeg)  
-       distance=distance+vec_afm(j)**2
-       enddo
-       distance=dsqrt(distance)
-       do j=1,3
-         d_t_work_new(j+(afmbeg-1)*3)=-velAFMconst*vec_afm(j)/distance
-         d_t_work_new(j+(afmend-1)*3)=velAFMconst*vec_afm(j)/distance
-         write(iout,*) "myvel",d_t_work_new(j+(afmbeg-1)*3),
-     &    d_t_work_new(j+(afmend-1)*3)
-       enddo
+C       if (SELFGUIDE.gt.0) then
+C       distance=0.0
+C       do j=1,3
+C       vec_afm(j)=c(j,afmend)-c(j,afmbeg)  
+C       distance=distance+vec_afm(j)**2
+C       enddo
+C       distance=dsqrt(distance)
+C       do j=1,3
+C         d_t_work_new(j+(afmbeg-1)*3)=-velAFMconst*vec_afm(j)/distance
+C         d_t_work_new(j+(afmend-1)*3)=velAFMconst*vec_afm(j)/distance
+C         write(iout,*) "myvel",d_t_work_new(j+(afmbeg-1)*3),
+C     &    d_t_work_new(j+(afmend-1)*3)
+C       enddo
 
-       endif
+C       endif
 
 c diagnostics
 c      Ek1=0.0d0