[gmx-users] Re: multiplication of lambda constant with LJ potential affecting only solvent.
mark.abraham at anu.edu.au
Thu Sep 9 09:44:18 CEST 2010
----- Original Message -----
From: Navjeet Ahalawat <navjeet0211 at gmail.com>
Date: Thursday, September 9, 2010 16:56
Subject: [gmx-users] Re: multiplication of lambda constant with LJ potential affecting only solvent.
To: gmx-users at gromacs.org
> Hi all
> I want to change LJ potential for water only by multiplying a
> factor lambda.
> Can anybody help me that it affect only water not protein.
Energy-group tables are the way to implement this. See manual, and mailing list discussions, particularly from Sai Pooja and I in the last few weeks.
Note that they will be significantly slower than normal LJ. If performance is an issue, and water dominates the system, you may wish to change the underlying LJ parameters so that the scaled water-water interactions are calculated without the use of tables, and the "normal" water-protein and protein-protein interactions are done with table lookups. This will make more sense once you've read the manual parts :-)
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