Hello,
It is a probably a pretty naive answer and you probably tested it
already but have you checked the box size?
Erwin
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.
even after removing the restrictions oon center of mass motion, that is
after setting comm-mode = None, the particle does not move.
any idea why?
-
karamyog.
On 7/10/06, Mark Abraham <[EMAIL PROTECTED]> wrote:
>
> karamyog singh wrote:
> > Dear users, I have a system with just one atom. I am using periodic
> > boundary conditions. No matter what conditions I use, the atom doesnt
> > seem to move. Are a minimum of 2 atoms required to do a simulation in
> > Gromacs? If I have only one atom and I am using periodic boundary
> > conditions then whether I have interaction potential or not, the atom
> > should move with some velocity. However this does not happen. Can anyone
> > tell me what is the reason for that?
>
> A simulation with only one particle isn't useful - there can be no
> interactions, so whatever the initial velocity is, it will remain
> constant, as will the energy components (unless you are doing something
> weird with an applied electric field, etc). You should however see this,
> but you won't if you have set the option to remove the centre of mass
> velocity - because obviously here your particle is your centre of mass -
> see section 7.3.3.
>
> Mark
I am sorry. The particle does move if I give it an initial velocity myself
after setting comm-mode = None. However with gen_velocity = yes, It gives
the atom a velocity of zero.
thanks for your help.
karamyog.
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
