Skip to content

Commit cd31abf

Browse files
committed
Add reference
1 parent 5e8dbf7 commit cd31abf

File tree

2 files changed

+15
-1
lines changed

2 files changed

+15
-1
lines changed

paper/basic_training.bib

Lines changed: 13 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -984,3 +984,16 @@ @article{Isele-Holder:2012:J.Chem.Phys.
984984
year = {2012},
985985
pages = {174107},
986986
}
987+
988+
@article{Paliwal:2013:J.Chem.TheoryComput.,
989+
title = {Using {{Multistate Reweighting}} to {{Rapidly}} and {{Efficiently Explore Molecular Simulation Parameters Space}} for {{Nonbonded Interactions}}},
990+
volume = {9},
991+
issn = {1549-9618},
992+
doi = {10.1021/ct4005068},
993+
number = {11},
994+
journal = {J. Chem. Theory Comput.},
995+
author = {Paliwal, Himanshu and Shirts, Michael R.},
996+
month = nov,
997+
year = {2013},
998+
pages = {4700-4717},
999+
}

paper/basic_training.tex

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1105,7 +1105,8 @@ \subsubsection{Grid based Ewald summation}
11051105
Decreasing the cutoff improves the direct space performance but increases the complexity of the reciprocal space calculations.
11061106
\end{itemize}
11071107

1108-
1108+
In principle, it is possible to optimize settings for handling of long-range electrostatics in order to achieve considerable efficiency gains while maintaining accuracy, though this can involve considerable care~\cite{Paliwal:2013:J.Chem.TheoryComput.}.
1109+
For novice users, we suggest typically using well-validated or default settings for the particular method employed, and only deviating from these with careful consideration and testing.
11091110

11101111

11111112
\begin{Checklists*}[p!]

0 commit comments

Comments
 (0)