Merge branch 'master' of github.com:dacase/afnmr

doc/afnmr.lyx

@@ -116,15 +116,15 @@
 \begin_body
 
 \begin_layout Date
-17 February 2020
+06 August 2020
 \end_layout
 
 \begin_layout Title
 AFNMR Users' Manual
 \begin_inset Newline newline
 \end_inset
 
-(Version 1.2)
+(Version 1.3)
 \end_layout
 
 \begin_layout Author
@@ -402,7 +402,34 @@ J.
 70,
 \series default
  229-244 (2018).
+\end_layout
+
+\begin_layout Enumerate
+M.
+ Fritz, C.M.
+ Quinn, M.
+ Wang, G.
+ Hou, X.
+ Lu, L.M.I.
+ Koharudin, J.
+ Struppe, D.A.
+ Case, T.
+ Polenova and A.M.
+ Gronenborn.
+ Accurate determination of backbone chemical shift tensors in microcrystalline
+ proteins by integrated MAS NMR and QM/MM.
 
+\emph on
+Phys.
+ Chem.
+ Chem.
+ Phys.
+
+\series bold
+\emph default
+ 20,
+\series default
+ 9543-9553 (2018)
 \end_layout
 
 \begin_layout Standard
@@ -817,7 +844,7 @@ pcS-seg1
 ) basis set while the surrounding QM residues outside the primary region
  use a smaller (
 \emph on
-pcSseg0
+dzp
 \emph default
 ) basis.
 \end_layout