I have tried useing N to force numerical evaluation. Mathematica evaluates the expression but rather than give me a single number for the value of the derivaitve it gives me something like thisĠ.000013795*(0.545679 + 0.0548247*Abs) The problem occurs when I try to find the derivative. I read in the values of the coordinates using the formįGeom/. This lets me know I have programmed the correct form for the function. This works when I solve the equation for the values of the h bonding and I get a number that is verified by my code and another program. Each of the these variables are caluculated with other functions from the angle formual above. I have a defined function, Fgeom, which depends on 5 variables. Where X and Y are the coordinate vectors. I am calculating these angles from the cartesian coordinates of the atoms using The function depends on the the angles and distances between atoms. I have it programmed in Fortran but I would like to double check my results. I am trying to calculate derivatives for a functional form of a physical interation, hydrogen bonding.
I have done a bit of serching on the the internet for a solution which has typically worked but after searching I am turning to the community. Finance, Statistics & Business Analysis.Wolfram Knowledgebase Curated computable knowledge powering Wolfram|Alpha. Wolfram Universal Deployment System Instant deployment across cloud, desktop, mobile, and more. Wolfram Data Framework Semantic framework for real-world data. The built-in functions in the Wolfram Language are integrated into the language and follow a single uniform design, rather than being in different libraries.
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