[gmx-users] structure factors

[Tsjerk Wassenaar]

Hi Raisa,

Structure factors are related to electron densities, which are not well
defined for coarse grained beads. You're probably best off backmapping the
system and calculating the structure factors from that.

Cheers,

Tsjerk

On Fri, Aug 7, 2015 at 11:24 AM, Raisa Kociurzynski <
raisa.kociurzynski at physik.uni-freiburg.de> wrote:

> Dear gromacs-users,
>
> I was trying to compute the structure factors for a martini
> coarse-grained system with g_rdf but got the following
> error:
>
> "Fatal error:
> Error: atom (GL1) not in list (26 types checked)!"
>
> Is it in principle possible to calculate the structure
> factor for a
> coarse-grained system?
>
> Thank you in advance,
> Kind regards,
> Raisa
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.