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looyady

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6Â¥: Originally posted by cuso4852cuoh at 2018-11-26 19:15:36
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7Â¥2018-12-14 15:21:29
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chuntao118

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¿ÉÒԲο¼Õâ±¾Êé¡¶Understanding Molecular Simulation From Algorithms to Applications¡·
2Â¥2016-03-22 14:32:44
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challenger9

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2Â¥: Originally posted by chuntao118 at 2016-03-22 14:32:44
¿ÉÒԲο¼Õâ±¾Êé¡¶Understanding Molecular Simulation From Algorithms to Applications¡·

Õâ¸öÎÊÌâÄãÓ¦¸ÃÔç¾ÍÆÆ½âÁ˰ɣ¡£¡ÎÒÏÖÔÚÔÚ×ö±½µÄ×ÔÏà¹Ø£¬ÇóÖú£¬Çó·ÖÏí
3Â¥2016-06-24 10:06:08
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brucefan

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% a matlab script for calculating VACF from velocity data
clear;
load v.txt;
% assume your velocity data are in the above file and assume the format is (N is the number of atoms, M is the number of time points):
% vx_1 vy_1 vz_1      % time point 1
% vx_2 vy_2 vz_2      % time point 1
% ...                            % time point 1
% vx_N, vy_N, vz_N   % time point 1
% vx_1 vy_1 vz_1      % time point 2
% vx_2 vy_2 vz_2      % time point 2
% ...                            % time point 2
% vx_N, vy_N, vz_N  % time point 2
% ...                           
% vx_1 vy_1 vz_1     % time point M
% vx_2 vy_2 vz_2     % time point M
% ...                           % time point M
% vx_N, vy_N, vz_N  % time point M

N = xxx; % number of atoms in your system
M = length(v)/N; % number of time points for your velocity data
dt = xxx; % the time interval between two set of velocities (in some unit)
Nt = xxx; % maximum length of the correlation your want (usually Nt = M/10 is a good choice)
time = dt*(0:Nt-1);
M = M-Nt; % you have to waste a small portion of data

vacf=zeros(Nt,1);
for nt=0:Nt-1
   for m=1:M
       vacf(nt+1,=sum(sum(v_all((m-1)*N+1:m*N,.*v_all((m+nt-1)*N+1m+nt)*N,));
   end
end
%vacf=vacf/M;  % you can also normalize it by using [vacf=vacf(1);] if you want

% now you can plot the result:
close all;
figure;
plot(time, vacf,'o-');
xlabel('time (some unit)');
ylabel('VACF (some unit)');
4Â¥2016-06-27 18:45:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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