<div dir="ltr">Dear author,<br><br>Generally, the particle will travel 0.4 angstrom in 1 fs if no forces act on it (Newton's first law). In genaral, in atomistic systems the forces are not zero.<br>what was you time step? Could you provide the whole input (at least $subsys and $MD)?<br><br>Yours,<br><br>Vladimir<br><br>четверг, 10 ноября 2016 г., 9:38:23 UTC+1 пользователь zhj...@gmail.com написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi, all<div>In MD simulation, I give an Au particle the velocity of 0.42 angstrom*fs^-1 by using <a href="https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-4_1-branch%2FCP2K_INPUT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE97zz2fy9bgRqDhtd47aH04VORow';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-4_1-branch%2FCP2K_INPUT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE97zz2fy9bgRqDhtd47aH04VORow';return true;">CP2K_INPUT</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-4_1-branch%2FCP2K_INPUT%2FFORCE_EVAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHDYGgddoSrP9z0dAMAwAASApaQ6A';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-4_1-branch%2FCP2K_INPUT%2FFORCE_EVAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHDYGgddoSrP9z0dAMAwAASApaQ6A';return true;">FORCE_EVAL</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> <wbr>/ </span><a href="https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-4_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF0t3mtwGwGMPExnHvn0XSOaTTeAg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-4_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF0t3mtwGwGMPExnHvn0XSOaTTeAg';return true;">SUBSYS</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/VELOCITY.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-4_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FVELOCITY.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEvV2l6VzGoUwXj5XbFdNCwbc5DZQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-4_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FVELOCITY.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEvV2l6VzGoUwXj5XbFdNCwbc5DZQ';return true;">VELOCITY</a> . However, when I visualize the results, I found that this Au particle traveled a distance of about 4 angstrom in 1 fs.</div><div>So, can anyone tell me the reason?</div><div><br></div><div><br></div><div>Here, I post the parts of velocity setting:</div><div><br></div><div>......</div><div><div>&VELOCITY</div><div>PINT_UNIT angstrom*fs^-1</div><div>0    0    0   </div><div>0    0    0   </div><div>0    0    0   </div><div>0    0    0   </div><div>0    0    0   </div><div>0    0    0   </div></div><div>......</div><div>......</div><div><div>0    0    0   </div><div>0    0    0</div></div><div><div><font color="#0000ff">0    0    -0.41989  ## this is the velocity of Au particle</font></div><div>&END VELOCITY</div></div></div></blockquote></div>