From: Cezary Czaplewski Date: Thu, 3 Mar 2016 03:57:04 +0000 (+0900) Subject: changes from nostromo X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=583c3d9186918614c6b6a76c004d73ab69839183;p=unres.git changes from nostromo --- diff --git a/source/unres/src_MD/MD_A-MTS.F b/source/unres/src_MD/MD_A-MTS.F index 995b558..c289095 100644 --- a/source/unres/src_MD/MD_A-MTS.F +++ b/source/unres/src_MD/MD_A-MTS.F @@ -1914,7 +1914,7 @@ c Removing the velocity of the center of mass call cartgrad call lagrangian call max_accel - if (amax*d_time .gt. dvmax) then + if (.not.RESPA .and. amax*d_time .gt. dvmax) then d_time=d_time*dvmax/amax if(me.eq.king.or..not.out1file) write (iout,*) & "Time step reduced to",d_time, diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 887e89f..8c0bd40 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -2948,8 +2948,8 @@ c & "rescore(",k,i-1,") =",rescore(k,i-1), c & "rescore(",k,i-2,") =",rescore(k,i-2), c & "rescore(",k,i-3,") =",rescore(k,i-3) - sigma_dih(k,i)=rescore(k,i)+rescore(k,i-1)+ - & rescore(k,i-2)+rescore(k,i-3) + sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+ + & rescore(k,i-2)+rescore(k,i-3))/4.0 if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0 c write (iout,*) "Raw sigmas for dihedral angle restraints" c write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i) @@ -2985,8 +2985,8 @@ c write(iout,*) "rescore(",k,i,") =",rescore(k,i), c & "rescore(",k,i-1,") =",rescore(k,i-1), c & "rescore(",k,i-2,") =",rescore(k,i-2) c read (ientin,*) sigma_theta(k,i) ! 1st variant - sigma_theta(k,i)=rescore(k,i)+rescore(k,i-1)+ - & rescore(k,i-2) + sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+ + & rescore(k,i-2))/3.0 if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0 sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))