Hi Anuja,
The AMBER tutorial for modeling metal ions may give you some insights: http://ambermd.org/tutorials/advanced/tutorial20/index.htm <http://ambermd.org/tutorials/advanced/tutorial20/index.htm>.
Hope it helps,
Pengfei
> On Oct 24, 2018, at 9:22 AM, Anuja Ware <ware.anuja.p.gmail.com> wrote:
>
> 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 Fri Oct 26 2018 - 15:00:03 PDT
