econstr_temp_iex
integer :: k,il,il1,i,j,nharp,ii,ierr,itime_master,irr,iex,&
i_set_temp,itmp,i_temp,i_mult,i_iset,i_mset,i_dir,i_temp1,&
- i_mult1,i_iset1,i_mset1,ierror,itime
+ i_mult1,i_iset1,i_mset1,ierror,itime,mnum
integer,dimension(4,nres/3) :: iharp !(4,nres/3)(4,maxres/3)
!deb imin_itime_old=0
integer :: nres2 !el
stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
enddo
enddo
-
+ if (lang.gt.0 .and. .not.surfarea) then
+ do i=nnt,nct-1
+ mnum=(molnum(i))
+ stdforcp(i)=stdfp(mnum)*dsqrt(gamp(mnum))
+ enddo
+ do i=nnt,nct
+ mnum=molnum(i)
+ if (itype(i,mnum).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i,mnum)),mnum)&
+ *dsqrt(gamsc(iabs(itype(i,mnum)),mnum))
+ enddo
+ endif
! print *,'irep',me,t_bath
if (.not.rest) then
if (me.eq.king .or. .not. out1file) &
stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
enddo
enddo
+ if (lang.gt.0 .and. .not.surfarea) then
+ do i=nnt,nct-1
+ mnum=(molnum(i))
+ stdforcp(i)=stdfp(mnum)*dsqrt(gamp(mnum))
+ enddo
+ do i=nnt,nct
+ mnum=molnum(i)
+ if (itype(i,mnum).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i,mnum)),mnum)&
+ *dsqrt(gamsc(iabs(itype(i,mnum)),mnum))
+ enddo
+ endif
call rescale_weights(t_bath)
endif
stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
enddo
enddo
+!c Compute the standard deviations of stochastic forces for Langevin dynamics
+!c if the friction coefficients do not depend on surface area
+ if (lang.gt.0 .and. .not.surfarea) then
+ do i=nnt,nct-1
+ mnum=(molnum(i))
+ stdforcp(i)=stdfp(mnum)*dsqrt(gamp(mnum))
+ enddo
+ do i=nnt,nct
+ mnum=molnum(i)
+ if (itype(i,mnum).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i,mnum)),mnum)&
+ *dsqrt(gamsc(iabs(itype(i,mnum)),mnum))
+ enddo
+ endif
!de write(iout,*) 'REMD after',me,t_bath
time08=MPI_WTIME()