[gmx-users] Handling a very large system
David van der Spoel
spoel at xray.bmc.uu.se
Fri Aug 5 16:50:15 CEST 2005
On Fri, 2005-08-05 at 09:28 -0400, Ken Rotondi wrote:
> Hi David,
> Thanks as always.
> How and where is the list of angles to be kept ridged written?
[ constraints ]
you have to compute the distance between the particles.
> Thanks to all, always,
> On Jul 22, 2005, at 3:00 AM, David van der Spoel wrote:
> > On Thu, 2005-07-21 at 16:23 -0400, Ken Rotondi wrote:
> >> Thanks David,
> >> Excuse me, I did mean...
> >> constraints = all-angles
> >> I had read about the issues with LINCS. Is it possible to apply the
> >> constraints to a sub-set of the system?
> > not automatically, you have to supply a list of constraints then
> >> Sincerely,
> >> Ken
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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