[gmx-users] The time need for each window in umbrella sampling
chris.neale at alum.utoronto.ca
Sat Nov 26 21:07:19 CET 2016
block averaging or perhaps reverse cumulative averaging http://scitation.aip.org/content/aip/journal/jcp/120/6/10.1063/1.1638996 (though the later will probably be a pain with PMFs).
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of faride badalkhani <farideh.khamseh at gmail.com>
Sent: 26 November 2016 04:50:29
To: gmx-users at gromacs.org
Subject: [gmx-users] The time need for each window in umbrella sampling
Dear Gromacs users,
Is there any criteria tk determine tge optimum run time for each window in
umbrella sampling? My receptor has equilibrated after 30 ns of MD. Should I
consider the same run time for each window?
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