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

From: <gdong.stu.edu.cn>
Date: Tue, 28 Sep 2021 09:07:03 +0000

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.
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Received on Tue Sep 28 2021 - 02:30:02 PDT
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