[gmx-users] Regarding Table Extension
Dallas.Warren at monash.edu
Sun Nov 6 22:38:47 CET 2011
Might I suggest you actually state what you don't understand. Otherwise you are leaving an open ended question for people to respond to, which they are unlikely to do so. The more specific and more detail you put into your question, the more likely you are to get some useful assistance.
"table-extension = 20 ; (nm) !IMPORTANT! Set this so that rvdw + table-extension equals half of the box's longest diagonal."
Are you aware of the situation to which that sample .mdp file is used? Is that situation applicable for what you are doing?
Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Ravi Kumar Venkatraman
Sent: Saturday, 5 November 2011 8:13 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] Regarding Table Extension
This is the site where they have mentioned like the sum of the longest diagnol of the box + rlist = table extension
Further whatever that was mentioned in the manual I could not understand. I kindly request any one of you to explain me the same.
Ravi Kumar Venkatraman,
IPC Dept., IISc,
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