X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new-sep_barrier.F;h=292bbeea61ec5adeb0b77dbde277b391750bf074;hb=ffd0e6dcc64b1ef30773e02b4ef72c1b2455fea5;hp=7d2d27f1f011e11a17b176ba0cd64a2eb53553f0;hpb=9b46e3da575cb549a4070ee7d0c75efc729951e6;p=unres.git

diff --git a/source/unres/src_MD-M/energy_p_new-sep_barrier.F b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
index 7d2d27f..292bbee 100644
--- a/source/unres/src_MD-M/energy_p_new-sep_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
@@ -1,4 +1,33 @@
 C-----------------------------------------------------------------------
+      double precision function sscalelip(r)
+      double precision r,gamm
+      include "COMMON.SPLITELE"
+C      if(r.lt.r_cut-rlamb) then
+C        sscale=1.0d0
+C      else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+C        gamm=(r-(r_cut-rlamb))/rlamb
+        sscale=1.0d0+r*r*(2*r-3.0d0)
+C      else
+C        sscale=0d0
+C      endif
+      return
+      end
+C-----------------------------------------------------------------------
+      double precision function sscagradlip(r)
+      double precision r,gamm
+      include "COMMON.SPLITELE"
+C     if(r.lt.r_cut-rlamb) then
+C        sscagrad=0.0d0
+C      else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+C        gamm=(r-(r_cut-rlamb))/rlamb
+        sscagrad=r*(6*r-6.0d0)
+C      else
+C        sscagrad=0.0d0
+C      endif
+      return
+      end
+
+C-----------------------------------------------------------------------
       double precision function sscale(r)
       double precision r,gamm
       include "COMMON.SPLITELE"