[gmx-users] FW: rvdw
smayinj at nus.edu.sg
Fri Jul 20 11:05:32 CEST 2007
Thanks a lot, Hess.
By the way, what is the cutoff criteria used in Gromacs, is it
nonzero overlap between LJ-spheres or the mass-centers reside
in the LJ-sphere? Since these two are significantly different
in the dynamics way of cutoff.
I may take a look of the code ns.c. later.
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Berk Hess
Sent: Friday, July 20, 2007 4:56 PM
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] FW: rvdw
>From: "Yin Jian" <smayinj at nus.edu.sg>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
>Subject: RE: [gmx-users] FW: rvdw
>Date: Fri, 20 Jul 2007 16:40:09 +0800
>Thanks for your comments, although we have difference in this
>topic. The carrier of depletion force at least for me is
>not sure. So we want to do a test anyway in this way.
Ah, now I understand what you want to do.
For that it would help to have different cut-offs.
We are (currently) not going to implement such a thing.
But is should not be too difficult to modify the cut-off
check for the neighborlist in ns.c.
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