X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMD_A-MTS.F;h=2635a2f9fc586846b39e11946fa2a0af81f69fbb;hb=4a3d4a16fc1c0c5c973b9ca6ada3c4b0a2152651;hp=2dc00c11b408032b5f3dc8a841cc16fc7be430b6;hpb=2430cd844f8efb76824fb6bf18a013c2ec55552f;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 2dc00c1..2635a2f 100644
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -196,7 +196,11 @@ c Variable time step algorithm.
 #endif
         endif
         if (ntwe.ne.0) then
-         if (mod(itime,ntwe).eq.0) call statout(itime)
+         if (mod(itime,ntwe).eq.0) then
+           call statout(itime)
+C           call enerprint(potEcomp)
+C           print *,itime,'AFM',Eafmforc,etot
+         endif
 #ifdef VOUT
         do j=1,3
           v_work(j)=d_t(j,0)
@@ -516,6 +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
@@ -913,6 +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
@@ -1565,6 +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
@@ -1572,6 +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
@@ -1661,11 +1671,11 @@ c Removing the velocity of the center of mass
      &   "Time step reduced to",d_time,
      &   " because of too large initial acceleration."
       endif
-      if(me.eq.king.or..not.out1file)then 
-       write(iout,*) "Potential energy and its components"
-       call enerprint(potEcomp)
+C      if(me.eq.king.or..not.out1file)then 
+C       write(iout,*) "Potential energy and its components"
+C       call enerprint(potEcomp)
 c       write(iout,*) (potEcomp(i),i=0,n_ene)
-      endif
+C      endif
       potE=potEcomp(0)-potEcomp(20)
       totE=EK+potE
       itime=0
@@ -1794,7 +1804,7 @@ c-----------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.NAMES'
       include 'COMMON.TIME1'
-      double precision xv,sigv,lowb,highb
+      double precision xv,sigv,lowb,highb,vec_afm(3)
 c Generate random velocities from Gaussian distribution of mean 0 and std of KT/m 
 c First generate velocities in the eigenspace of the G matrix
 c      write (iout,*) "Calling random_vel dimen dimen3",dimen,dimen3
@@ -1808,10 +1818,27 @@ c      call flush(iout)
           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)
         enddo
       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
+
+C       endif
+
 c diagnostics
 c      Ek1=0.0d0
 c      ii=0