From: Giovanni Bellesia (gbellesia_at_chem.ucsb.edu)
Date: Mon Apr 03 2006 - 13:17:46 CDT
Hi Margaret,
you might want to take a look at the NAMD programming guide (on namd
website -> older documentation, namd ver 1.5).
At page 19 you will find the formula for the SHBC.
In details, 'sphericalBCexp1' is the exponent for the first boundary
potential (see UG, pp 58-59).
The default value is 2 which corresponds to a harmonic (quadratic)
potential.
Best
Giovanni
> Dear All,
>
> I am new to this email list. I tried to look up the NAMD archive and
> the user guide about the math formula for the spherical boundary
> conditions, but in vain.
> Could someone kindly point me to how "sphericalBCexp1" fits into the
> equation?
> Thanks.
>
> Margaret S. Cheung,
> Ph. D. Postdoctoral Fellow,
>
> ------------------------------------------------------------
> Room 2117 Tel: (301) 405-4892
> Inst. for Phys. Sci. & Tech. Fax: (301) 314-9404
> University of Maryland http://glue.umd.edu/~mscheung
> College Park, MD 20742-2431 email: mscheung_at_ipst.umd.edu
> ------------------------------------------------------------
>
------------------------
Giovanni Bellesia
Department of Chemistry & Biochemistry
University of California, Santa Barbara
Santa Barbara, California 93106-9510
Email: gbellesia_at_chem.ucsb.edu
------------------------
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