From 8db2331564db504a1c09d42555389b24149ee3f0 Mon Sep 17 00:00:00 2001 From: "David W. Wright" <dave.william.wright@gmail.com> Date: Wed, 4 Jan 2017 11:54:26 +0000 Subject: [PATCH] Edit names of atomistic trajectory files used in validation run --- doc/source/tutorial.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index f5a0381..ddea3e7 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -111,7 +111,7 @@ Additionally, other methods of validation should be applied relevant to the clas To compare the distribution of bonded terms, we must first rerun PyCGTOOL to generate samples of the bonded measurements. For the atomistic reference simulation, this can be done by running:: - pycgtool.py -g atenolol.gro -x atenolol.xtc -m atenolol.map -b atenolol.bnd --advanced + pycgtool.py -g ref.gro -x ref.xtc -m atenolol.map -b atenolol.bnd --advanced In the menu, set the advanced option `dump_measurements` to `True` by selecting it with the arrow keys and toggling with the enter key. Once this option has been set, continue by pressing the q key. -- GitLab