Re: [gmx-users] Epsilon AA, Epsilon AB, Epsilon BB

Rohit Malshe wrote: Dear all, I want to use a system in which Epsilon AA = 1 and Epsilon BB = 0.5. But I want to use Epsilon AB = 1.5. How do I do that in gromacs? http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials -Justin --

RE: [gmx-users] Epsilon AA, Epsilon AB, Epsilon BB

If you will use Lennard-Jones potential, you can combine both epsilons: AB = sqrt(AA*BB) Osmair Date: Tue, 24 Aug 2010 15:48:56 -0400 From: jalem...@vt.edu To: gmx-users@gromacs.org Subject: Re: [gmx-users] Epsilon AA, Epsilon AB, Epsilon BB Rohit Malshe wrote: Dear all, I

Re: [gmx-users] Epsilon AA, Epsilon AB, Epsilon BB

On 8/24/10 8:38 PM, Rohit Malshe wrote: Dear all, I want to use a system in which Epsilon AA = 1 and Epsilon BB = 0.5. But I want to use Epsilon AB = 1.5. How do I do that in gromacs? You can specify nonbonded parameters per atompair. Check topology section in the manual. [

Re: [gmx-users] Epsilon AA, Epsilon AB, Epsilon BB

The link takes me to the Tab Potentials page, but using the latest Firefox with Mac OS 10.5.8 there are gaps in the text but no functions shown at the top of the page. E.g. generic form is: several blank lines, LJ form is: even more blank lines, etc. On Aug 24, 2010, at 3:48 PM, Justin