[gmx-users] g_rdf: "not in list" error

John Dowdle jrdowdle at gmail.com
Thu Oct 30 02:32:03 CET 2008


When attempting to use g_rdf to calculate the structure factor for a simple
Argon liquid, I get the following error:

Program g_rdf_d, VERSION 3.3.3
Source code file: gmx_rdf.c, line: 622

Fatal error:

Error: atom (Ar) not in list (5 types checked)!


I have looked through the archives and seen other users ask similar
questions, but I was unable to find an answer in a reply.

Is this a problem that can be solved by changing the input files that I
supply to g_rdf, or will fixing this involve editing the source code for
this analysis tool?

Thanks in advance,

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