From ecd068230c8710426bfa1706ad0814767aecab7f Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 1 Apr 2016 15:04:17 +0200 Subject: [PATCH] 1st GLY in seq gives correct energy in unres and wham --- source/unres/src_MD/initialize_p.F | 8 ++++---- source/wham/src/energy_p_new.F | 2 ++ 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F index a7ee3b7..565ccaf 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-2,itau_start,itau_end) - itau_start=itau_start+2 - itau_end=itau_end+2 + call int_bounds(nres-3,itau_start,itau_end) + itau_start=itau_start+3 + itau_end=itau_end+3 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=3 + itau_start=4 itau_end=nres ibond_start=2 ibond_end=nres-1 diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index 837d2be..652749c 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -4570,6 +4570,8 @@ c write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor esccor=0.0D0 do i=itau_start,itau_end esccor_ii=0.0D0 + + if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle isccori=isccortyp(itype(i-2)) isccori1=isccortyp(itype(i-1)) phii=phi(i) -- 1.7.9.5