[AMBER] Topological error for Mg in .prepin file.

From: Anuja Ware <ware.anuja.p.gmail.com>
Date: Wed, 24 Oct 2018 18:52:55 +0530

Dear AMBER users,
 I am trying to generate a .lib file (parameters) for a non-standard
residue, bacteriochlorophyll a. I have optimized the ring structure and
derived RESP charges. Then I have run antechamber to generate .prepin
file. But in prepin file the topological parameters of Mg atom are not
clear. I get an error as follows:

Atom X: Illegal chain specifier [0] in PREP file.
  82 X 1 0 1 7.519 nan 0.000 0.000000

What should one do in such type of case?
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Received on Wed Oct 24 2018 - 06:30:03 PDT
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