X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fmts%2Frandom_vel.f;fp=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fmts%2Frandom_vel.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=fe5940c9fbab1fb209728b573aa47eca93aba21b;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git

diff --git a/source/unres/src_MD/md-diff/mts/random_vel.f b/source/unres/src_MD/md-diff/mts/random_vel.f
deleted file mode 100644
index fe5940c..0000000
--- a/source/unres/src_MD/md-diff/mts/random_vel.f
+++ /dev/null
@@ -1,87 +0,0 @@
-c-----------------------------------------------------------
-      subroutine random_vel
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CONTROL'
-      include 'COMMON.VAR'
-      include 'COMMON.MD'
-#ifndef LANG0
-      include 'COMMON.LANGEVIN'
-#else
-      include 'COMMON.LANGEVIN.lang0'
-#endif
-      include 'COMMON.CHAIN'
-      include 'COMMON.DERIV'
-      include 'COMMON.GEO'
-      include 'COMMON.LOCAL'
-      include 'COMMON.INTERACT'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.NAMES'
-      include 'COMMON.TIME1'
-      double precision xv,sigv,lowb,highb
-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
-c      call flush(iout)
-      xv=0.0d0
-      ii=0
-      do i=1,dimen
-        do k=1,3
-          ii=ii+1
-          sigv=dsqrt((Rb*t_bath)/geigen(i))
-          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 diagnostics
-c      Ek1=0.0d0
-c      ii=0
-c      do i=1,dimen
-c        do k=1,3
-c          ii=ii+1
-c          Ek1=Ek1+0.5d0*geigen(i)*d_t_work_new(ii)**2
-c        enddo
-c      enddo
-c      write (iout,*) "Ek from eigenvectors",Ek1
-c end diagnostics
-c Transform velocities to UNRES coordinate space
-      do k=0,2       
-        do i=1,dimen
-          ind=(i-1)*3+k+1
-          d_t_work(ind)=0.0d0
-          do j=1,dimen
-            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)
-        enddo
-      enddo
-c Transfer to the d_t vector
-      do j=1,3
-        d_t(j,0)=d_t_work(j)
-      enddo 
-      ind=3
-      do i=nnt,nct-1
-        do j=1,3 
-          ind=ind+1
-          d_t(j,i)=d_t_work(ind)
-        enddo
-      enddo
-      do i=nnt,nct
-        if (itype(i).ne.10) then
-          do j=1,3
-            ind=ind+1
-            d_t(j,i+nres)=d_t_work(ind)
-          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)
-      return
-      end