Re: [gmx-users] nrexcl=3

On 5/05/2011 7:41 PM, Gavin Melaugh wrote: Hi all A very quick question. From the manual the definition of nrexcl =3 is " excluding nonbonded interactions between atoms that are no further than 3 bonds away. In say butane does this means that atoms 1 and 4 do not interact, or I take it they inte

[gmx-users] nrexcl=3

Hi all A very quick question. From the manual the definition of nrexcl =3 is " excluding nonbonded interactions between atoms that are no further than 3 bonds away. In say butane does this means that atoms 1 and 4 do not interact, or I take it they interact according to the pair list. Gavin -- g

RE: [gmx-users] nrexcl 3 or 4 in combination with pairs 1-4

> Date: Thu, 28 Feb 2008 16:12:32 +0100 > From: [EMAIL PROTECTED] > To: gmx-users@gromacs.org > Subject: [gmx-users] nrexcl 3 or 4 in combination with pairs 1-4 > > Dear Gromacs users, > > my system has both 1-4 and 1-5 interactions. I list > all of them in

[gmx-users] nrexcl 3 or 4 in combination with pairs 1-4

Dear Gromacs users, my system has both 1-4 and 1-5 interactions. I list all of them in pairs. According to nrexcl definition (gmx mail list), "setting nrexcl to 3 or 4 does NOT remove LJ-14". Yet, by switching this option from 3 to 4 I have a lot of differences not only in the non bonded but also