On Thu, May 29, 2008, Kateryna Miroshnychenko wrote:
> Funny, but it does work, at least in my particular case. Don't know why ;)
> But you are right of course, the sarg should be equaled to zero before sqrt.
> See below the last variant of molsurf modification. Please find attached the
> pqr file, that caused the problem. (sarg1 = -3.66e-16)
Your pqr file is flawed: it looks like you have *diameters* and not radii in
the final column of the pqr file. I'm not sure how you prepared this file
(maybe there is a bug somewhere else?) but you need to divide the final column
numbers by a factor of two.
...good luck...dac
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Received on Wed Jun 04 2008 - 06:07:33 PDT
