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[unres.git] / source / unres / src_MD-M / energy_p_new-sep.F

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 (file)
--- 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