introduction of different ftors for each site

[unres.git] / source / cluster / wham / src-M / energy_p_new.F

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index a65c91c..39d35dd 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -4440,12 +4440,12 @@ c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
         difi=phii-phi0(i)
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         endif
 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
@@ -4533,14 +4533,14 @@ c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
         edihi=0.0d0
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
-          edihi=0.25d0*ftors*difi**4
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+          edihi=0.25d0*ftors(i)*difi**4
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
-          edihi=0.25d0*ftors*difi**4
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+          edihi=0.25d0*ftors(i)*difi**4
         else
           difi=0.0d0
         endif