wham is prining energies; all "good" changes seems to be revoked improve in rmsd...

[unres.git] / source / wham / src-M / rmscalc.f

diff --git a/source/wham/src-M/rmscalc.f b/source/wham/src-M/rmscalc.f
index eecf900..638fd81 100644 (file)
--- a/source/wham/src-M/rmscalc.f
+++ b/source/wham/src-M/rmscalc.f
@@ -155,12 +155,16 @@ c-------------------------------------------------------------------------
       rminrms=10.0d10
       rmsminsing=10d10
       nperm=1
+C      write (iout,*) "tu2", nres,nsup
+      noverlap=nres
+      if (nres.gt.nsup) noverlap=nsup
+      write (iout,*) "tu3,",noverlap
       do i=1,symetr
        nperm=nperm*i
       enddo
       do kkk=1,nperm
        nnsup=0
-       do i=1,nres
+       do i=1,noverlap
         if (itype(i).ne.ntyp1) then
           nnsup=nnsup+1
           do j=1,3