NAN Problem
Stephen P. Molnar
smolnar@molecular-modeling.net
Sat Jan 5 13:40:00 GMT 2019
I wrote, compiled and used a QSAR (Quantitative Structure Activity
Relationships) program in Microsoft FORTRAN in the early 1990's. Results
of the program were published in a number of papers. That particular
line of my research in computation chemistry went dormant around 2000.
Recently, i edited the code and compiled it using gfortran. No changes
were made to the algorithm. However,,the calculatio of properties of
some molecules generate NAN as data fon one of the five calculated
properties.
My question is what might be the difference, if any, between MS Fortran
and gfortran.
I realize that this is, most likely, a poorly phrased query, bu I don't
know how else to ask.
Thanks in advance.
--
Stephen P. Molnar, Ph.D. Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype: smolnar1
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