From 10a14ee29f8fd26c622f563b6544b0cae7b042e0 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 10 Mar 2017 20:51:22 +0100 Subject: [PATCH] Adasko D-aminoacid correction --- source/unres/src_MD-M/parmread.F | 29 ++++++++++++++++------------- 1 file changed, 16 insertions(+), 13 deletions(-) diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index f5084ce..a8f75a7 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -928,23 +928,26 @@ C write (iout,*) 'Type',i write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13) endif -c B1(1,i) = b(3) -c B1(2,i) = b(5) -c B1(1,-i) = b(3) -c B1(2,-i) = -b(5) + b(3,-i)= b(3,i) + b(5,-i)=-b(5,i) + b(4,-i)=-b(4,i) + b(2,-i)= b(2,i) + B1(1,i) = b(3,i) + B1(2,i) = b(5,i) + B1(1,-i) = b(3,i) + B1(2,-i) = -b(5,i) c b1(1,i)=0.0d0 c b1(2,i)=0.0d0 -c B1tilde(1,i) = b(3) -c B1tilde(2,i) =-b(5) -c B1tilde(1,-i) =-b(3) -c B1tilde(2,-i) =b(5) + B1tilde(1,i) = b(3,i) + B1tilde(2,i) =-b(5,i) + B1tilde(1,-i) =-b(3,i) + B1tilde(2,-i) =b(5,i) c b1tilde(1,i)=0.0d0 c b1tilde(2,i)=0.0d0 -c B2(1,i) = b(2) -c B2(2,i) = b(4) -c B2(1,-i) =b(2) -c B2(2,-i) =-b(4) - + B2(1,i) = b(2,i) + B2(2,i) = b(4,i) + B2(1,-i) =b(2,i) + B2(2,-i) =-b(4,i) c b2(1,i)=0.0d0 c b2(2,i)=0.0d0 CC(1,1,i)= b(7,i) -- 1.7.9.5