Hi,
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* ?
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.
Thanks very much!
Best,
Joy
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Received on Fri May 27 2016 - 16:00:03 PDT
