X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new-sep.F;h=85f3e1ffb4fe9e2a4a524aa268f22e7f2997254c;hb=0bb81c1c3180a2079d70af7dd534295e1e0b1e4c;hp=0b8f27b07646e94854c1853316a020b691decf2c;hpb=2ec03757b68a8fb1a604a7f84f83086291fc75db;p=unres.git

diff --git a/source/unres/src_MD-M/energy_p_new-sep.F b/source/unres/src_MD-M/energy_p_new-sep.F
index 0b8f27b..85f3e1f 100644
--- a/source/unres/src_MD-M/energy_p_new-sep.F
+++ b/source/unres/src_MD-M/energy_p_new-sep.F
@@ -2,6 +2,7 @@ C-----------------------------------------------------------------------
       double precision function sscale(r)
       double precision r,gamm
       include "COMMON.SPLITELE"
+      include "COMMON.CHAIN"
       if(r.lt.r_cut-rlamb) then
         sscale=1.0d0
       else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
@@ -13,6 +14,23 @@ C-----------------------------------------------------------------------
       return
       end
 C-----------------------------------------------------------------------
+C-----------------------------------------------------------------------
+      double precision function sscagrad(r)
+      double precision r,gamm
+      include "COMMON.SPLITELE"
+      include "COMMON.CHAIN"
+      if(r.lt.r_cut-rlamb) then
+        sscagrad=0.0d0
+      else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+        gamm=(r-(r_cut-rlamb))/rlamb
+        sscagrad=gamm*(6*gamm-6.0d0)/rlamb
+      else
+        sscagrad=0.0d0
+      endif
+      return
+      end
+C-----------------------------------------------------------------------
+
       subroutine elj_long(evdw)
 C
 C This subroutine calculates the interaction energy of nonbonded side chains