I'd check ptraj first. It has a "dipole" command, although I'm not
sure it does what you want. Otherwise, you have the coordinates (in
the mdcrd file) and the charges (in the prmtop file), it should be
possible to create a script to connect both and calculate the dipoles.
Cheers,
Gustavo.
On Tue, May 25, 2010 at 11:17 AM, Sergey Samsonov wrote:
> Hi AMBERs,
>
> is there any way to calculate a dipole moment of a group of atoms after
> the trajectory without "&dipoles" option has been already obtained?
>
> Thank you very much in advance and best regards,
>
> Sergey
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 25 2010 - 14:00:04 PDT
