From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Sun Aug 06 2017 - 10:20:51 CDT
On 4 August 2017 at 16:34, Brian Radak <bradak_at_anl.gov> wrote:
> Hopefully this clarifies: the "constraint" keyword in NAMD is a horrible
> misnomer that is carried over from CHARMM and XPLOR. The keyword actually
> applies *restraints.*
> I'm sure there were notionally good reasons for retaining this
> nomenclature when the program was written. Perhaps it is finally time to
> alias "restraints" to also activate constraints and slowly deprecate the
> legacy syntax?
On 08/03/2017 11:33 PM, Fotis Baltoumas wrote:
> When using fixedAtoms, the atoms defined as fixed never move at all. When
> using constraints, the constrained atoms DO actually move, but their
> movements are constrained with a force defined by the user.
> The choice of using one or the other purely depends on the situation.
> On 04-Aug-17 09:25, t.shivam_at_iitg.ernet.in wrote:
> I want to know, what is basically the differnce between
> constraint/restraint and fixed atom command, and how one can decide which
> command to be used in a particular situation?
> This email has been checked for viruses by Avast antivirus software.
> Brian Radak
> Postdoctoral Appointee
> Leadership Computing Facility
> Argonne National Laboratory
> 9700 South Cass Avenue, Bldg. 240
> Argonne, IL 60439-4854
> (630) 252-8643
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