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homology energy correction
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
MREMD.F
diff --git
a/source/unres/src-HCD-5D/MREMD.F
b/source/unres/src-HCD-5D/MREMD.F
index
78a7404
..
38db8a8
100644
(file)
--- 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
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
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
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
ELSE IF (.not.(rest.and.file_exist)) THEN
do il=1,remd_m(1)
ifirst(il)=il
@@
-1279,6
+1306,17
@@
co & " rescaling weights with temperature",t_bath
stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
enddo
stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
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
+ 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
cde write(iout,*) 'REMD after',me,t_bath
time08=MPI_WTIME()
if (me.eq.king .or. .not. out1file) then