Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_MD / src / md-diff / md / sd_verlet_ciccotti_setup.f

diff --git a/source/unres/src_MD/src/md-diff/md/sd_verlet_ciccotti_setup.f b/source/unres/src_MD/src/md-diff/md/sd_verlet_ciccotti_setup.f
deleted file mode 100644 (file)
index 40b73ee..0000000
--- a/source/unres/src_MD/src/md-diff/md/sd_verlet_ciccotti_setup.f
+++ /dev/null
@@ -1,85 +0,0 @@
-c-----------------------------------------------------------
-      subroutine sd_verlet_ciccotti_setup
-c Sets up the parameters of stochastic velocity Verlet algorithmi; Ciccotti's 
-c version 
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CONTROL'
-      include 'COMMON.VAR'
-      include 'COMMON.MD'
-      include 'COMMON.LANGEVIN'
-      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 emgdt(MAXRES6),
-     & pterm,vterm,rho,rhoc,vsig,
-     & pfric_vec(MAXRES6),vfric_vec(MAXRES6),
-     & afric_vec(MAXRES6),prand_vec(MAXRES6),
-     & vrand_vec1(MAXRES6),vrand_vec2(MAXRES6)
-      logical lprn /.false./
-      double precision zero /1.0d-8/, gdt_radius /0.05d0/ 
-      double precision ktm
-      tt0 = tcpu()
-c
-c AL 8/17/04 Code adapted from tinker
-c
-c Get the frictional and random terms for stochastic dynamics in the
-c eigenspace of mass-scaled UNRES friction matrix
-c
-      do i = 1, dimen
-            write (iout,*) "i",i," fricgam",fricgam(i)
-            gdt = fricgam(i) * d_time
-c
-c Stochastic dynamics reduces to simple MD for zero friction
-c
-            if (gdt .le. zero) then
-               pfric_vec(i) = 1.0d0
-               vfric_vec(i) = d_time
-               afric_vec(i) = 0.5d0*d_time*d_time
-               prand_vec(i) = afric_vec(i)
-               vrand_vec2(i) = vfric_vec(i)
-c
-c Analytical expressions when friction coefficient is large
-c
-            else 
-               egdt = dexp(-gdt)
-               pfric_vec(i) = egdt
-               vfric_vec(i) = dexp(-0.5d0*gdt)*d_time
-               afric_vec(i) = 0.5d0*dexp(-0.25d0*gdt)*d_time*d_time
-               prand_vec(i) = afric_vec(i)
-               vrand_vec2(i) = vfric_vec(i)
-c
-c Compute the scaling factors of random terms for the nonzero friction case
-c
-c               ktm = 0.5d0*d_time/fricgam(i)
-c               psig = dsqrt(ktm*pterm) / fricgam(i)
-c               vsig = dsqrt(ktm*vterm)
-c               prand_vec(i) = psig*afric_vec(i) 
-c               vrand_vec2(i) = vsig*vfric_vec(i)
-            end if
-      end do
-      if (lprn) then
-      write (iout,*) 
-     &  "pfric_vec, vfric_vec, afric_vec, prand_vec, vrand_vec1,",
-     &  " vrand_vec2"
-      do i=1,dimen
-        write (iout,'(i5,6e15.5)') i,pfric_vec(i),vfric_vec(i),
-     &      afric_vec(i),prand_vec(i),vrand_vec1(i),vrand_vec2(i)
-      enddo
-      endif
-c
-c Transform from the eigenspace of mass-scaled friction matrix to UNRES variables
-c
-      call eigtransf(dimen,maxres6,mt3,mt2,pfric_vec,pfric_mat)
-      call eigtransf(dimen,maxres6,mt3,mt2,vfric_vec,vfric_mat)
-      call eigtransf(dimen,maxres6,mt3,mt2,afric_vec,afric_mat)
-      call eigtransf(dimen,maxres6,mt3,mt1,prand_vec,prand_mat)
-      call eigtransf(dimen,maxres6,mt3,mt1,vrand_vec2,vrand_mat2)
-      t_sdsetup=t_sdsetup+tcpu()-tt0
-      return
-      end