From f4baa9d977d410c18460351fc84ece8658834d52 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 15 May 2020 13:46:25 +0200 Subject: [PATCH] MREMD LANG correction --- source/unres/src-HCD-5D/MREMD.F | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/source/unres/src-HCD-5D/MREMD.F b/source/unres/src-HCD-5D/MREMD.F index 78a7404..db0b2ef 100644 --- a/source/unres/src-HCD-5D/MREMD.F +++ b/source/unres/src-HCD-5D/MREMD.F @@ -1279,6 +1279,19 @@ co & " rescaling weights with temperature",t_bath 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 -- 1.7.9.5