X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMD_A-MTS.F;h=1144934dc4726bcf9c30919f9fcf61fb0a50d312;hb=7675ab8ec26554f2fd3f2e7e427b177254872a45;hp=b09e03589b169f7ce927113a84d1b8b470996848;hpb=0ad8ce9dda57c4b54c0f14d51ccb13d69b4809ed;p=unres.git diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F index b09e035..1144934 100644 --- a/source/unres/src_MD-M/MD_A-MTS.F +++ b/source/unres/src_MD-M/MD_A-MTS.F @@ -1260,7 +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 +c write (iout,*) i,dacc if (dacc.gt.amax) amax=dacc endif enddo @@ -1290,7 +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 +c write (iout,*) "side-chain",i,dacc if (dacc.gt.amax) amax=dacc endif enddo @@ -1608,7 +1608,7 @@ c Removing the velocity of the center of mass call chainbuild_cart call kinetic(EK) if (tbf) then - call verlet_bath(EK) + call verlet_bath endif kinetic_T=2.0d0/(dimen3*Rb)*EK if(me.eq.king.or..not.out1file)then