yes i have used gen_velocity = yes. when it did not work with this i
gave the system a velcity of my own. It did not move even then.<br>
<br>
even after removing the restrictions oon center of mass motion, that is
after setting comm-mode = None, the particle does not move.<br>
any idea why?<br>
<br>
-<br>
karamyog.<br><br><div><span class="gmail_quote">On 7/10/06, <b class="gmail_sendername">Mark Abraham</b> <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
karamyog singh wrote:<br>> Dear users, I have a system with just one atom. I am using periodic<br>> boundary conditions. No matter what conditions I use, the atom doesnt<br>> seem to move. Are a minimum of 2 atoms required to do a simulation in
<br>> Gromacs? If I have only one atom and I am using periodic boundary<br>> conditions then whether I have interaction potential or not, the atom<br>> should move with some velocity. However this does not happen. Can anyone
<br>> tell me what is the reason for that?<br><br>A simulation with only one particle isn't useful - there can be no<br>interactions, so whatever the initial velocity is, it will remain<br>constant, as will the energy components (unless you are doing something
<br>weird with an applied electric field, etc). You should however see this,<br>but you won't if you have set the option to remove the centre of mass<br>velocity - because obviously here your particle is your centre of mass -
<br>see section 7.3.3.<br><br>Mark<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
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