[gmx-users] Advanced Simulation Analysis

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 15 18:16:19 CET 2011

On 2011-02-15 18.01, simon sham wrote:
> Hi,
> I have been trying to follow the tutorial posted by David van der Spoel
> to generate the order parameters at:
> https://extras.csc.fi/chem/courses/gmx2007/analysis/index.html
> When I ran "g_rotacf", I got the following message:
> Fatal error:
> Number of index elements not multiple of 2, these can not be atom doublet.
> Has anyone tried that tutorial?
> Best,
> Simon Sham
You need to specify a list of atom pairs, I guess N H N H etc.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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