From: Andrei Niadzvedtski <nedved@sun1.chem.univ.gda.pl>
Date: Wed, 12 Dec 2012 11:43:15 +0000 (+0100)
Subject: debug ON w MD
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=95a5428a2d2a3e80dd3746bd50fef3117cc69c2b;p=unres.git

debug ON w MD
---

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 023baa9..b09e035 100644
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -1260,6 +1260,7 @@ c            accel(j)=aux(j)+0.5d0*(d_a(j,i)-d_a_old(j,i))
 c            if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
             if (dabs(accel(j)).gt.dabs(accel_old(j))) then
               dacc=dabs(accel(j)-accel_old(j))
+              write (iout,*) i,dacc
               if (dacc.gt.amax) amax=dacc
             endif
           enddo
@@ -1289,6 +1290,7 @@ c            accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
 c          if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
           if (dabs(accel(j)).gt.dabs(accel_old(j))) then
             dacc=dabs(accel(j)-accel_old(j))
+            write (iout,*) "side-chain",i,dacc
             if (dacc.gt.amax) amax=dacc
           endif
         enddo