+++ /dev/null
-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