X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fnp%2Fpredict_edrift.f;fp=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fnp%2Fpredict_edrift.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=d88d5dcf2e647cdfb57cf55764234bd382a1de1f;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git

diff --git a/source/unres/src_MD/src/md-diff/np/predict_edrift.f b/source/unres/src_MD/src/md-diff/np/predict_edrift.f
deleted file mode 100644
index d88d5dc..0000000
--- a/source/unres/src_MD/src/md-diff/np/predict_edrift.f
+++ /dev/null
@@ -1,45 +0,0 @@
-c---------------------------------------------------------------------
-      subroutine predict_edrift(epdrift)
-c
-c Predict the drift of the potential energy
-c
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CONTROL'
-      include 'COMMON.VAR'
-      include 'COMMON.MD'
-      include 'COMMON.CHAIN'
-      include 'COMMON.DERIV'
-      include 'COMMON.GEO'
-      include 'COMMON.LOCAL'
-      include 'COMMON.INTERACT'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.MUCA'
-      double precision epdrift,epdriftij
-c Drift of the potential energy
-      epdrift=0.0d0
-      do i=nnt,nct
-c Backbone
-        if (i.lt.nct) then
-          do j=1,3
-            epdriftij=dabs((d_a(j,i)-d_a_old(j,i))*gcart(j,i))
-            if (lmuca) epdriftij=epdriftij*factor
-c            write (iout,*) "back",i,j,epdriftij
-            if (epdriftij.gt.epdrift) epdrift=epdriftij 
-          enddo
-        endif
-c Side chains
-        if (itype(i).ne.10) then
-          do j=1,3 
-            epdriftij=
-     &       dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
-            if (lmuca) epdriftij=epdriftij*factor
-c            write (iout,*) "side",i,j,epdriftij
-            if (epdriftij.gt.epdrift) epdrift=epdriftij
-          enddo
-        endif
-      enddo
-      epdrift=0.5d0*epdrift*d_time*d_time
-c      write (iout,*) "epdrift",epdrift
-      return
-      end