update

[unres.git] / source / unres / src_MD-M-SAXS-homology / MD_A-MTS.F

diff --git a/source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F b/source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
index b65a7e9..4346d00 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
+++ b/source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
@@ -417,7 +417,7 @@ c Calculate energy and forces
         t_etotal=t_etotal+tcpu()-tt0
 #endif
 #endif
-        potE=potEcomp(0)-potEcomp(20)
+        potE=potEcomp(0)-potEcomp(27)
         call cartgrad
 c Get the new accelerations
         call lagrangian
@@ -965,7 +965,7 @@ c Compute the complete potential energy
       do i=0,n_ene
         potEcomp(i)=energia_short(i)+energia_long(i)
       enddo
-      potE=potEcomp(0)-potEcomp(20)
+      potE=potEcomp(0)-potEcomp(27)
       if (ntwe.ne.0) then
       if (large.and. mod(itime,ntwe).eq.0) then
         call enerprint(potEcomp)
@@ -1826,6 +1826,7 @@ C 8/22/17 AL Minimize initial structure
 #endif
 #endif
       potE=potEcomp(0)
+c      write (iout,*) "PotE-homology",potE-potEcomp(27)
       call cartgrad
       call lagrangian
       call max_accel
@@ -1838,9 +1839,10 @@ C 8/22/17 AL Minimize initial structure
       if(me.eq.king.or..not.out1file)then 
        write(iout,*) "Potential energy and its components"
        call enerprint(potEcomp)
-       write(iout,*) (potEcomp(i),i=0,n_ene)
+c       write(iout,*) (potEcomp(i),i=0,n_ene)
       endif
-      potE=potEcomp(0)-potEcomp(20)
+      potE=potEcomp(0)-potEcomp(27)
+c      write (iout,*) "PotE-homology",potE
       totE=EK+potE
       itime=0
       if (ntwe.ne.0) call statout(itime)