On Thu, Aug 07, 2003, Haizhen Zhong wrote:
>
> According to my understanding from these two reply, it seems it's better to
> use npscal=1 rather than npscal=0. Since npscal = 0 is default value, there
> may be some reason to use npscal=0 in certain cases and in other cases, it
> may be better to use npscal=1. Now my new question is:
>
> "Are there some rules that define when is it best to use npscal=0 and when
> to use npscal=1? Is there any guideline in the manual?"
>
> Or according to Yong's indication, is there a bug when npscal is set to 0?
> In such case, does it mean not to use npscal = 0 at all?
My personal (maybe idiosyncratic) view: the problem is with ibelly=1, not
really with npscal. I don't see any reason why anyone should ever use the
ibelly option; if you want to prevent the protein from moving (much) during
equilibration, use ntr=1 instead.
....dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Thu Aug 07 2003 - 19:53:01 PDT
