hi, as fas I know, ptraj can only do this job for the selected
molecules using the mask. However, when you define this mask, the
picture is static. Therefore, molecules that are whithin a certain
region won't be there anymore in the future.
Look for this subject on the list that there is a good explanation
exactly about this.
Best wishes.
On 10/27/11, kirtana S <skirtana4.gmail.com> wrote:
> I want to calculate the diffusion coefficients, distribution of selected
> water molecules and ions, lying at a certain distance from the molecule.
> Can I do this using ptraj.
>
> Thanks in advance
> Kirtana
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--
--
Bruno Barbosa Rodrigues
PhD Student - Physics Department
Universidade Federal de Minas Gerais - UFMG
Belo Horizonte - Brazil
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Received on Tue Nov 01 2011 - 03:30:03 PDT
