X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FMD.F90;h=bf993ebfed1dd4737812463e5fae8ca8fc5a9ca6;hb=refs%2Fheads%2FUCGM;hp=b0a54b7aca76822f3b48df06e4e2e6b1cc271323;hpb=4db3a5f0b00eb4e0dc343054d4560d5e76f548f5;p=unres4.git

diff --git a/source/unres/MD.F90 b/source/unres/MD.F90
index b0a54b7..bf993eb 100644
--- a/source/unres/MD.F90
+++ b/source/unres/MD.F90
@@ -2844,8 +2844,8 @@
       call inertia_tensor  
 !  Getting the potential energy and forces and velocities and accelerations
       call vcm_vel(vcm)
-!      write (iout,*) "velocity of the center of the mass:"
-!      write (iout,*) (vcm(j),j=1,3)
+      write (iout,*) "velocity of the center of the mass:"
+      write (iout,*) (vcm(j),j=1,3)
       do j=1,3
         d_t(j,0)=d_t(j,0)-vcm(j)
       enddo
@@ -4665,7 +4665,7 @@
        summas=0.0d0
        do i=nnt,nct
          mnum=molnum(i)
-         if ((mnum.ge.5).or.(mnum.eq.3))&
+         if ((mnum.gt.5).or.(mnum.eq.3))&
          mp(mnum)=msc(itype(i,mnum),mnum)
          if (i.lt.nct) then
            summas=summas+mp(mnum)
@@ -4673,11 +4673,11 @@
              vcm(j)=vcm(j)+mp(mnum)*(vv(j)+0.5d0*d_t(j,i))
            enddo
          endif
-         if (mnum.ne.4) then
+!         if (mnum.ne.4) then
          amas=msc(iabs(itype(i,mnum)),mnum)
-         else
-         amas=0.0d0
-         endif
+!         else
+!         amas=0.0d0
+!         endif
 !         amas=msc(iabs(itype(i)))
          summas=summas+amas             
 !         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
@@ -4695,7 +4695,7 @@
            vv(j)=vv(j)+d_t(j,i)
          enddo
        enddo
-!c       write (iout,*) "vcm",(vcm(j),j=1,3)," summas",summas
+       write (iout,*) "vcm",(vcm(j),j=1,3)," summas",summas
        do j=1,3
          vcm(j)=vcm(j)/summas
        enddo
@@ -5106,7 +5106,7 @@
            vv(j)=vv(j)+d_t(j,i)
          enddo
        enddo 
-!       write (iout,*) "vcm",(vcm(j),j=1,3)," summas",summas
+       write (iout,*) "vcm",(vcm(j),j=1,3)," summas",summas
        do j=1,3
          vcm(j)=vcm(j)/summas
        enddo