From: Margaret Shun Cheung (mscheung_at_ipst.umd.edu)
Date: Mon Apr 03 2006 - 13:34:21 CDT
Thank you for the helpful tip; I found it. Thanks.
Best,
Margaret
On Mon, 3 Apr 2006, Giovanni Bellesia wrote:
> 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
> ------------------------
>
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
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