On Fri, May 27, 2016, Jingyi Yan wrote:
>
> I am running rism1d for octanol (united atom model), and I have few
> questions.
>
> In the mdl file, is the LJSIGMA number equal to R* ?
No, it is r*/2. See detailed description in Section 7.8.1 of the Amber 2016
Reference Manual (or the "RISM file format" section in earlier versions.)
>
> Also, I got the error message: fe__k: non-positive Det[1-Wvv*Cvv*Rho]. I
> checked the density and the dielectric constant in the input, which are
> fine. I am wondering how should I solve this problem.
Can't help you here; you may need to provide the MDL file you are using.
Of course, be sure to use the correct value for LJSIGMA: if that is wrong
by a factor of two, many other things will probably fail.
....dac
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Received on Fri May 27 2016 - 18:30:02 PDT
