c--------------------------------------------------------------------- subroutine predict_edrift(epdrift) c c Predict the drift of the potential energy c implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.CONTROL' include 'COMMON.VAR' include 'COMMON.MD' include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.GEO' include 'COMMON.LOCAL' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.MUCA' double precision epdrift,epdriftij c Drift of the potential energy epdrift=0.0d0 do i=nnt,nct c Backbone if (i.lt.nct) then do j=1,3 epdriftij=dabs((d_a(j,i)-d_a_old(j,i))*gcart(j,i)) if (lmuca) epdriftij=epdriftij*factor c write (iout,*) "back",i,j,epdriftij if (epdriftij.gt.epdrift) epdrift=epdriftij enddo endif c Side chains if (itype(i).ne.10) then do j=1,3 epdriftij= & dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i)) if (lmuca) epdriftij=epdriftij*factor c write (iout,*) "side",i,j,epdriftij if (epdriftij.gt.epdrift) epdrift=epdriftij enddo endif enddo epdrift=0.5d0*epdrift*d_time*d_time c write (iout,*) "epdrift",epdrift return end