From 326f57dfc782f6cf4ee12c32c867d9ec1680585f Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 24 Feb 2015 12:01:21 +0100 Subject: [PATCH] zmiany przywracajace TURN dla dummy i rozszerzajace SCCORR --- source/unres/src_MD/energy_p_new_barrier.F | 22 +++++++++++----------- source/unres/src_MD/initialize_p.F | 8 ++++---- 2 files changed, 15 insertions(+), 15 deletions(-) diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 3ef05a4..945c363 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -3023,9 +3023,9 @@ C C Loop over i,i+2 and i,i+3 pairs of the peptide groups C do i=iturn3_start,iturn3_end - if (itype(i).eq.21 .or. itype(i+1).eq.21 - & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21) - & cycle +C if (itype(i).eq.21 .or. itype(i+1).eq.21 +C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21) +C & cycle dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3041,10 +3041,10 @@ C num_cont_hb(i)=num_conti enddo do i=iturn4_start,iturn4_end - if (itype(i).eq.21 .or. itype(i+1).eq.21 - & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21 - & .or. itype(i+5).eq.21) - & cycle +C if (itype(i).eq.21 .or. itype(i+1).eq.21 +C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21 +C & .or. itype(i+5).eq.21) +C & cycle dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3063,8 +3063,8 @@ c c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3 c do i=iatel_s,iatel_e - if (itype(i).eq.21 .or. itype(i+1).eq.21 - &.or.itype(i+2)) cycle +C if (itype(i).eq.21 .or. itype(i+1).eq.21 +C &.or.itype(i+2)) cycle dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3077,8 +3077,8 @@ c c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) num_conti=num_cont_hb(i) do j=ielstart(i),ielend(i) - if (itype(j).eq.21 .or. itype(j+1).eq.21 - &.or.itype(j+2)) cycle +C if (itype(j).eq.21 .or. itype(j+1).eq.21 +C &.or.itype(j+2)) cycle call eelecij(i,j,ees,evdw1,eel_loc) enddo ! j num_cont_hb(i)=num_conti diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F index 565ccaf..a7ee3b7 100644 --- a/source/unres/src_MD/initialize_p.F +++ b/source/unres/src_MD/initialize_p.F @@ -565,9 +565,9 @@ C Partition local interactions iphi_end=iturn3_end+2 iturn3_start=iturn3_start-1 iturn3_end=iturn3_end-1 - call int_bounds(nres-3,itau_start,itau_end) - itau_start=itau_start+3 - itau_end=itau_end+3 + call int_bounds(nres-2,itau_start,itau_end) + itau_start=itau_start+2 + itau_end=itau_end+2 call int_bounds(nres-3,iphi1_start,iphi1_end) iphi1_start=iphi1_start+3 iphi1_end=iphi1_end+3 @@ -1094,7 +1094,7 @@ c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2 idihconstr_end=ndih_constr iphid_start=iphi_start iphid_end=iphi_end-1 - itau_start=4 + itau_start=3 itau_end=nres ibond_start=2 ibond_end=nres-1 -- 1.7.9.5