+++ /dev/null
-c--------------------------------------------------------------------------
- subroutine sd_verlet2_ciccotti
-c Calculating the adjusted velocities for accelerations
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.CONTROL'
- include 'COMMON.VAR'
- include 'COMMON.MD'
- include 'COMMON.LANGEVIN'
- include 'COMMON.CHAIN'
- include 'COMMON.DERIV'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.INTERACT'
- include 'COMMON.IOUNITS'
- include 'COMMON.NAMES'
- double precision stochforcvec(MAXRES6),stochforcvecV(MAXRES6)
- common /stochcalc/ stochforcvec
-c
-c Compute the stochastic forces which contribute to velocity change
-c
- call stochastic_force(stochforcvecV)
-
- do i=1,dimen
- ddt1=0.0d0
- ddt2=0.0d0
- do j=1,dimen
- ddt1=ddt1+vfric_mat(i,j)*d_a_work(j)
-c ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j)
- ddt2=ddt2+vrand_mat2(i,j)*stochforcvec(j)
- enddo
- d_t_work(i)=d_t_work_new(i)+0.5d0*ddt1+ddt2
- enddo
- do j=1,3
- d_t(j,0)=d_t_work(j)
- enddo
- ind=3
- do i=nnt,nct-1
- do j=1,3
- d_t(j,i)=d_t_work(ind+j)
- enddo
- ind=ind+3
- enddo
- do i=nnt,nct
- if (itype(i).ne.10) then
- inres=i+nres
- do j=1,3
- d_t(j,inres)=d_t_work(ind+j)
- enddo
- ind=ind+3
- endif
- enddo
- return
- end