Hi,
On Mon, Jun 29, 2020 at 9:26 AM emanuele falbo <falbo.emanuele.gmail.com> wrote:
>
> So, does tstep need to equal to the one used in the MD to have the
> correct TCF ?
Yes.
>
> Secondly, If one wants the full TCF for the distance between two oxygens
> with respectively atom type O1 and O2, does the command " vector v1
> .%O1 .%O2" give the desired quantity ?
No, that will use the center of mass of all atoms of type O1 to the
center of mass of all atoms of type O2. If you want every type O1 to
every type O2, you'll have to use the 'multivector' analysis command
or use a 'for X inmask' style loop.
-Dan
>
> Best Regards,
> Manuele
>
> --
>
> *Emanuele Falbo*
> PhD student
> Penfold group
> School of Natural and Environmental Sciences
> Bedson Building, Newcastle University
> Newcastle upon Tyne, NE1 7RU
> w: http://tompenfoldresearch.weebly.com/
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Received on Mon Jun 29 2020 - 08:30:06 PDT
