[gmx-users] Read Coordinates

[Nestor Sanchez Fornillo]

Mensaje citado por: Diego Vallejo 
<DiegoVallejo at mdq.com.ar>:

> Hola:
>
> Any of you know about code to compute the Thermal 
Conductivity?
> I didn't see this in Gromacs...
>
> As far as I know this is obtained like the Self 
Diffusion Constant
> via a Green-Kubo Relation or an equivalent Einstein 
Relation.
> Instead of taking velocities into account you have to 
do it with
> energies.
>
>
> BTW, d'u know how can I read the coordinates directly 
from fortran?
> I mean, directly from the trr files

Yes, check gmxdump at
http://www.gromacs.org/documentation/reference_3.0/onlin
e/gmxdump.html


>
> Saludos
>
> Diego
> Diego Vallejo
> diegovallejo at mdq.com.ar
>


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