[gmx-users] structure factors
tsjerkw at gmail.com
Sat Aug 8 22:34:00 CEST 2015
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.
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
> "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,
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
Tsjerk A. Wassenaar, Ph.D.
More information about the gromacs.org_gmx-users