From 0ad8ce9dda57c4b54c0f14d51ccb13d69b4809ed Mon Sep 17 00:00:00 2001 From: Andrei Niadzvedtski Date: Wed, 12 Dec 2012 12:43:15 +0100 Subject: [PATCH] debug ON w MD --- source/unres/src_MD-M/MD_A-MTS.F | 2 ++ 1 file changed, 2 insertions(+) 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 -- 1.7.9.5