[gmx-users] a question

[David van der Spoel]

On Fri, 2003-08-22 at 09:14, Yuguang Mu wrote:
> In the output log file in some case the following line is printed out
> (when gromacs is compiled with assembly innerloops)
> In other cases without assembly innerloops, this didnot print out.
> 
This should not have any relation to assembly loops or not. Isn't it
related to using fortran or not?

> I am worried about it, because it seems to effects the density of water.
Can you be more specific? Give some numbers and simulation details.

> 
> ***************************************************************
> Going to use C-settle (573 waters)
> wo = 0.888096, wh =0.0559521, wohh = 18.0154,
> rc = 0.081665, ra = 0.00645837 rb = 0.051255, rc2 = 0.16333,
> rone = 1, dHH = 0.16333, dOH = 0.1
> ***************************************************************
> 
> Dr. Yuguang Mu
> Institute for Physical and Theoretical Chemistry
> J.W. Goethe University Frankfurt am Main
> Marie Curie Str. 11
> 60439 Frankfurt/Main, Germany
> Tel: +49-(0)69-798-29711
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
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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