From 04faa577d15f891beaa242b6285f3d900a6a6634 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 15 May 2020 15:07:58 +0200 Subject: [PATCH] src-M MREMD LANG correction --- source/unres/src_MD-M/MREMD.F | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F index 493dbb5..96b9109 100644 --- a/source/unres/src_MD-M/MREMD.F +++ b/source/unres/src_MD-M/MREMD.F @@ -1274,6 +1274,18 @@ 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