+++ /dev/null
-c-----------------------------------------------------------------
- subroutine sddir_precalc
-c Applying velocity Verlet algorithm - step 1 to coordinates
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
- include 'COMMON.CONTROL'
- include 'COMMON.VAR'
- include 'COMMON.MD'
-#ifndef LANG0
- include 'COMMON.LANGEVIN'
-#else
- include 'COMMON.LANGEVIN.lang0'
-#endif
- include 'COMMON.CHAIN'
- include 'COMMON.DERIV'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.INTERACT'
- include 'COMMON.IOUNITS'
- include 'COMMON.NAMES'
- include 'COMMON.TIME1'
- double precision stochforcvec(MAXRES6)
- common /stochcalc/ stochforcvec
-c
-c Compute friction and stochastic forces
-c
- time00=MPI_Wtime()
- call friction_force
- time_fric=time_fric+MPI_Wtime()-time00
- time00=MPI_Wtime()
- call stochastic_force(stochforcvec)
- time_stoch=time_stoch+MPI_Wtime()-time00
-c
-c Compute the acceleration due to friction forces (d_af_work) and stochastic
-c forces (d_as_work)
-c
- call ginv_mult(fric_work, d_af_work)
- call ginv_mult(stochforcvec, d_as_work)
- return
- end