group general mathematical functions More...
Functions/Subroutines | |
real *8 function | fmax3 (x1, x2, x3) |
subroutine | cross (ab, a, b) |
subroutine | cross4 (ab, a, b) |
subroutine | matrix (om, rot) |
subroutine | tr (vo, vn, ex, ey, ez) |
subroutine | tr4 (vo, vn, ex, ey, ez) |
subroutine | tr_vector (vo, vn, ex, ey, ez, nat) |
subroutine | dot (ab, a, b) |
subroutine | rotate31 (c, rot, b) |
subroutine | rotate3n (c, rot, b, n) |
subroutine | rotate33 (c, rot, b) |
real(kind=8) function | determinant (mat) |
subroutine | ggnml (n, gaus) |
subroutine | ggnml4_new (n, gaus) |
subroutine | ggubs (unif) |
subroutine | meanvar (input, mean, var) |
subroutine | least_square (n, X, Y, a, b, d, r2) |
Linear least square. The input data set is X(m), Y(m). The number of data points is n (n must be > 2). The returned parameters are: a,b, coefficients of equation Y = a + b X, and d, standard deviation of fit. original function label array from 0 to n-1 !! | |
subroutine | least_square2 (n, X, Y, a, b, d, r2) |
same function, but label array from 1 to N | |
subroutine | derivative (input, output, dt, opt_factor) |
subroutine | simple_derivative (input, output, dt, opt_factor) |
kind of derivative, simplified version, gives a smoother approximation | |
subroutine | norm (wa) |
group general mathematical functions
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References (see also http://mcm.h-its.org/sda7/doc/doc_sda7/references.html):
Brownian dynamics simulation of protein-protein diffusional encounter.
(1998) Methods, 14, 329-341.
Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, R.R.Gabdoulline, M. Ozboyaci, S.Richter and R.C.Wade