Compute the autocorrelation function and translational diffusion coefficients. More...
Functions/Subroutines | |
program | trans_diffusion |
Program trans_diffusion. More... | |
subroutine | all_msd_translation (position, tab_prot, ACF, nchunks, b_type, value_type, nb_region, dt, io_dt) |
Compute all msd, autocorrelation function of the position. More... | |
subroutine | msd_translat (input_data, output_data) |
Version using the maximum number of data points. More... | |
subroutine | print_acftrans_sdamm (ACF, time_snapshot, b_type, value_type) |
Version with output similar to sdamm, need to produce more files. More... | |
Compute the autocorrelation function and translational diffusion coefficients.
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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
subroutine all_msd_translation | ( | real ( kind=8 ), dimension (:,:,:), intent(in) | position, |
type ( array_protein_type ), intent(in) | tab_prot, | ||
real ( kind=8 ), dimension (:,:,:), allocatable | ACF, | ||
integer, intent(in) | nchunks, | ||
logical, intent(in) | b_type, | ||
integer, intent(in) | value_type, | ||
integer, intent(in) | nb_region, | ||
real ( kind=4 ), intent(in) | dt, | ||
integer, intent(in) | io_dt | ||
) |
Compute all msd, autocorrelation function of the position.
position | : 3 dimensional array ( x, y, z, nb_prot, time ) with the position of the solutes |
tab_prot | : instance of array_protein_type |
ACF | : return, all autocorrelation function |
nchunks | : number of part the trajectory must be split |
b_type | : logical, compute for different type of proteins if .true. |
value_type | if 0 compute for all proteins AND for all types of proteins, if > 0 compute only for this type, could improve, read in orient_axis only for this type and forget about this argument |
nb_region | : number of regions ?? |
dt | : timestep |
io_dt | : file descriptor for output |
subroutine msd_translat | ( | real ( kind=8 ), dimension (:,:,:), intent(in) | input_data, |
real ( kind=8 ), dimension (:), intent(out) | output_data | ||
) |
Version using the maximum number of data points.
Large tau values have a poor statistic
input_data | : position of the solute |
output_data | : autocorrelation function, 1 dimensional array |
subroutine print_acftrans_sdamm | ( | real ( kind=8 ), dimension (:,:,:), intent(in) | ACF, |
real (kind=4) | time_snapshot, | ||
logical | b_type, | ||
integer | value_type | ||
) |
Version with output similar to sdamm, need to produce more files.
For use with octave and rotation, here not used !!