X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FMREMD.F;h=38db8a836ca5b6ce497a1978a98518c978a83043;hb=7cb2846e682af69c598f6b109dff15a8ea147a1f;hp=db0b2efed988ea61a5df415d6056c603a6aeca20;hpb=f4baa9d977d410c18460351fc84ece8658834d52;p=unres.git

diff --git a/source/unres/src-HCD-5D/MREMD.F b/source/unres/src-HCD-5D/MREMD.F
index db0b2ef..38db8a8 100644
--- a/source/unres/src-HCD-5D/MREMD.F
+++ b/source/unres/src-HCD-5D/MREMD.F
@@ -175,6 +175,19 @@ cd           write (*,*) me," After broadcast: file_exist",file_exist
                enddo
               enddo
            endif 
+           stdfp=dsqrt(2*Rb*t_bath/d_time)
+           do i=1,ntyp
+             stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
+           enddo
+           if (lang.gt.0 .and. .not.surfarea) then
+             do i=nnt,nct-1
+               stdforcp(i)=stdfp*dsqrt(gamp)
+             enddo
+             do i=nnt,nct
+              if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
+     &                   *dsqrt(gamsc(iabs(itype(i))))
+             enddo
+           endif
        endif
 
        if(me.eq.king) then
@@ -237,6 +250,20 @@ cd           write (*,*) me," After broadcast: file_exist",file_exist
               write (iout,'(a6,i4,a1,100i4)') "ndowna",il,":",
      &                    (ndowna(i,il),i=1,ndowna(0,il))
              enddo
+             stdfp=dsqrt(2*Rb*t_bath/d_time)
+             do i=1,ntyp
+               stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
+             enddo
+             if (lang.gt.0 .and. .not.surfarea) then
+               do i=nnt,nct-1
+                 stdforcp(i)=stdfp*dsqrt(gamp)
+               enddo
+             do i=nnt,nct
+              if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
+     &                   *dsqrt(gamsc(iabs(itype(i))))
+               enddo
+             endif
+
         ELSE IF (.not.(rest.and.file_exist)) THEN
          do il=1,remd_m(1)
           ifirst(il)=il
@@ -1281,17 +1308,15 @@ co     &    " rescaling weights with temperature",t_bath
 
 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
-          stdforcp(i)=stdfp*dsqrt(gamp)
-        enddo
-        do i=nnt,nct
-          if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
-     &                *dsqrt(gamsc(iabs(itype(i))))
-        enddo
-      endif
-
-
+         if (lang.gt.0 .and. .not.surfarea) then
+           do i=nnt,nct-1
+             stdforcp(i)=stdfp*dsqrt(gamp)
+           enddo
+           do i=nnt,nct
+             if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
+     &                   *dsqrt(gamsc(iabs(itype(i))))
+           enddo
+         endif
 cde         write(iout,*) 'REMD after',me,t_bath
            time08=MPI_WTIME()
            if (me.eq.king .or. .not. out1file) then