Re: [AMBER] parmed for 12-6-4 LJ (Geng Dong)

From: Jason Swails <>
Date: Mon, 27 Sep 2021 14:28:19 -0400

Can you post the files needed to reproduce this issue?


On Sun, Sep 26, 2021 at 5:29 AM 东庚 <> wrote:

> Dear All,
> I tried to generate the 12-6-4 LJ for Ca2+ ion with parmed in amber20, but
> got a error of "The selected metal ion is C".
> In my prmtop file, the resdue name of Ca2+ is CA2, the atom name is Ca2+
> (I also tried C0) and the atom type is Ca2+ (I also tried the C0).
> I can find the information for Ca2+ (the same for C0) in
> /amber20/dat/leap/parm/lj_1264_pol.dat, but I do not understant the program
> does not recongize it.
> Any suggestions are greatly appreciated.
> Best,
> Geng
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Jason M. Swails
AMBER mailing list
Received on Mon Sep 27 2021 - 11:30:02 PDT
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