From 09abe4a30c03bee1bc6b365ab886635bf04cb311 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Mon, 19 Aug 2019 15:18:11 +0200 Subject: [PATCH] bugfix for pdbchain and for vdwpp weigth reading --- source/wham/io_wham.F90 | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/source/wham/io_wham.F90 b/source/wham/io_wham.F90 index 2e12a82..0fb9954 100644 --- a/source/wham/io_wham.F90 +++ b/source/wham/io_wham.F90 @@ -478,7 +478,7 @@ allocate(ww(max_eneW)) welpsb=ww(29) wvdwpsb=ww(28) welpp=ww(27) - wvdwpp=ww(26) + wvdwpp_nucl=ww(26) wscbase=ww(46) wpepbase=ww(47) wscpho=ww(48) @@ -513,7 +513,7 @@ allocate(ww(max_eneW)) weights(13)=wtor weights(14)=wtor_d weights(15)=0 !wstrain ! - weights(16)=0 !wvdwpp ! + weights(16)=wvdwpp ! weights(17)=wbond weights(18)=0 !scal14 ! weights(21)=wsccor @@ -3745,9 +3745,11 @@ allocate(ww(max_eneW)) mnum=molnum(i) iti=itype(i,mnum) if (iti.eq.ntyp1) then + if (itype(i-1,molnum(i-1)).eq.ntyp1) then ichain=ichain+1 ires=0 write (ipdb,'(a)') 'TER' + endif else ires=ires+1 iatom=iatom+1 -- 1.7.9.5