Re: [AMBER] How can I calculate dihedral distribution through CPPTRAJ

From: 조준범 <>
Date: Tue, 12 Nov 2019 11:23:40 +0900

Thank you for advice.

I've tried but results show all zeros or nans. Why it happens?
My commands are as follow.

dihedral OCCO0 .O .C1 .C2 .O out dihedral.dat (it shows 0)
dihedral OCCO1 .O .C1 .C1 .O out dihedral.dat (it shows nan)
dihedral OCCO2 .O .C2 .C2 .O out dihedral.dat (it shows nan)
dihedral OCCO3 .O ".CT|.C1|.C2" ".CT|.C1|.C2" @O out dihedral.dat (it shows

2019년 11월 11일 (월) 오후 9:50, David A Case <>님이 작성:

> On Mon, Nov 11, 2019, 조준범 wrote:
> >
> >I have no idea about how to calculate dihedral distribution.
> >What command should I use? 'dihedral' or 'multidihedral' or
> >'clusterdihedral'?
> >
> >I want to see the distribution of O-C-C-O and C-O-C-C of PEO.
> The 'dihedral' command is what you want here; you would issue two such
> commands, one for each of the two dihedrals you want.
> ....good luck....dac
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*Junbeom Cho*
Integrated Ph. D. Student
Theoretical and Computational Soft Matters Laboratory
School of Chemical and Biological Engineering
Seoul National University
1, Gwanak-ro, Gwanak-gu, Seoul, 08826, Korea
Tel: +82-2-880-1529
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Received on Mon Nov 11 2019 - 18:30:03 PST
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