AMBER Archive (2004)

Subject: Re: AMBER: How to solve these warnings?

From: Jiten (jiten_at_postech.ac.kr)
Date: Wed Apr 21 2004 - 07:06:41 CDT

Hello,

You need to define the improper terms for the missing improper terms as
external frcmod file.

Best wishes,

Jiten
----- Original Message -----
From: "Xiao He" <hx_at_itcc.nju.edu.cn>
To: "amber" <amber_at_scripps.edu>
Sent: Wednesday, April 21, 2004 5:37 PM
Subject: AMBER: How to solve these warnings?

> Hi,Amber users
>
> I use antechamber to deal with my organic ligand.
> When I save it to top and crd file:
>
> Building topology.
> Building atom parameters.
> Building bond parameters.
> Building angle parameters.
> Building proper torsion parameters.
> Building improper torsion parameters.
> ** Warning: No sp2 improper torsion term for H-H-N3-H
> atoms are: H1 H2 N H3
> ** Warning: No sp2 improper torsion term for H-H-N3-CT
> atoms are: H1 H2 N CA
> ** Warning: No sp2 improper torsion term for H-H-N3-CT
> atoms are: H1 H3 N CA
> ** Warning: No sp2 improper torsion term for H-H-N3-CT
> atoms are: H2 H3 N CA
> ** Warning: No sp2 improper torsion term for CT-H-N3-H
> atoms are: CE HZ1 NZ HZ2
> ** Warning: No sp2 improper torsion term for CT-H-N3-H
> atoms are: CE HZ1 NZ HZ3
> ** Warning: No sp2 improper torsion term for CT-H-N3-H
> atoms are: CE HZ2 NZ HZ3
> ** Warning: No sp2 improper torsion term for H-H-N3-H
> atoms are: HZ1 HZ2 NZ HZ3
> ** Warning: No sp2 improper torsion term for CT-H-N3-H
> atoms are: CE HZ1 NZ HZ2
> ......
>
> How to solve these warnings?
>
> Thanks in advance!
>
> 　　　　　　　　Xiao He
> 　　　　　　　　hx_at_itcc.nju.edu.cn
> 　　　　　　　　　　2004-04-21
>
>
>
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