Functions/Subroutines | |
subroutine | lsolve (a, nsite, q_tmp) |
lsolve, AX = B More... | |
subroutine | dgesl (a, lda, n, ipvt, b, job) |
subroutine | dgeco (a, lda, n, ipvt, rcond, z) |
subroutine | dgefa (a, lda, n, ipvt, info) |
double precision function | dasum (n, dx, incx) |
dasum More... | |
subroutine | daxpy (n, da, dx, incx, dy, incy) |
double precision function | ddot (n, dx, incx, dy, incy) |
subroutine | dscal (n, da, dx, incx) |
dscal More... | |
integer(kind=8) function | idamax (n, dx, incx) |
idamax More... | |
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References: see also http://mcm.h-its.org/sda7/do:c/doc_sda7/references.html:
Brownian dynamics simulation of protein-protein diffusional encounter. (1998) Methods, 14, 329-341.
SDA 7: A modular and parallel implementation of the simulation of diffusional association software. Journal of computational chemistry 36.21 (2015): 1631-1645.
Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, X. Yu, M. Ozboyaci, M. Reinhardt, P. Friedrich, R.R.Gabdoulline, S.Richter and R.C.Wade
linear algebra libray used for ECM calculations
double precision function dasum | ( | integer (kind=8) | n, |
double precision, dimension(*) | dx, | ||
integer (kind=8) | incx | ||
) |
dasum
subroutine daxpy | ( | integer (kind=8) | n, |
double precision | da, | ||
double precision, dimension(*) | dx, | ||
integer (kind=8) | incx, | ||
double precision, dimension(*) | dy, | ||
integer (kind=8) | incy | ||
) |
double precision function ddot | ( | integer (kind=8) | n, |
double precision, dimension(*) | dx, | ||
integer (kind=8) | incx, | ||
double precision, dimension(*) | dy, | ||
integer (kind=8) | incy | ||
) |
subroutine dgeco | ( | real ( kind = 8 ), dimension(lda,n) | a, |
integer ( kind = 8 ) | lda, | ||
integer ( kind = 8 ) | n, | ||
integer ( kind = 8 ), dimension(n) | ipvt, | ||
real ( kind = 8 ) | rcond, | ||
real ( kind = 8 ), dimension(n) | z | ||
) |
subroutine dgefa | ( | real ( kind = 8 ), dimension(lda,n) | a, |
integer ( kind = 8 ) | lda, | ||
integer ( kind = 8 ) | n, | ||
integer ( kind = 8 ), dimension(n) | ipvt, | ||
integer ( kind = 8 ) | info | ||
) |
subroutine dgesl | ( | real ( kind = 8 ), dimension(lda,n) | a, |
integer ( kind = 8 ) | lda, | ||
integer ( kind = 8 ) | n, | ||
integer ( kind = 8 ), dimension(n) | ipvt, | ||
real ( kind = 8 ), dimension(n) | b, | ||
integer ( kind = 8 ) | job | ||
) |
subroutine dscal | ( | integer (kind=8) | n, |
double precision | da, | ||
double precision, dimension(*) | dx, | ||
integer (kind=8) | incx | ||
) |
dscal
integer (kind=8) function idamax | ( | integer (kind=8) | n, |
double precision, dimension(*) | dx, | ||
integer (kind=8) | incx | ||
) |
idamax
subroutine lsolve | ( | real ( kind=8 ), dimension ( nsite, nsite ) | a, |
integer( kind=8), intent(in) | nsite, | ||
real ( kind=8 ), dimension ( nsite ), intent(out) | q_tmp | ||
) |
lsolve, AX = B