From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Fri, 15 May 2020 11:46:25 +0000 (+0200)
Subject: MREMD LANG correction
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=f4baa9d977d410c18460351fc84ece8658834d52

MREMD LANG correction
---

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