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

From: Pengfei Li <>
Date: Sat, 2 Oct 2021 19:47:19 -0500

Hi Geng,

ParmEd determined the element of the metal ion based on its atomic number stored in the prmtop file. How did you set the Ca2+ ion in the lib file, tleap input file, and frcmod file?


> On Sep 28, 2021, at 4:07 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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Received on Sat Oct 02 2021 - 18:00:01 PDT
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