[gmx-users] gmx-users Digest, Vol 20, Issue 33: OPLS params

[Ian Thorpe]

    1. Re: Errors in OPLS parameter files (Erik Lindahl)

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Message: 1
Date: Thu, 8 Dec 2005 09:33:30 +0100
From: Erik Lindahl <lindahl at sbc.su.se>
Subject: Re: [gmx-users] Errors in OPLS parameter files
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <FC3D6A81-566F-4E5E-871E-EF8FB0BBC474 at sbc.su.se>
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Hi Andrij,

I've put this in my to-look-at list.

Cheers,

Erik

On Dec 2, 2005, at 2:18 AM, Andrij Baumketner wrote:

>
> Hi there,
>
> I just found two typos in OPLS parameter files I thought would be
> interesting to others.
>
> 1) Dihedral dih_LYSH_chi5_C_C_N_H is declared for LYSH but never  
> defined.
> It should be replaced by dih_LYS_chi5_C_C_N_H which specifies  
> parameters
> for ammonium ion from Jorgensen's 1996 paper. In the present form,
> parameters for amines are read instead. The results are not too  
> tragic.
>
> 2) Dihedral potentials for TRP are mistakingly specified as
> dih_GLU_chi1_N_C_C_C and dih_GLU_chi1_C_C_C_CO. Should be replaced by
> dih_TRP_chi1_N_C_C_C and dih_TRP_chi1_C_C_C_CO respectively.
>
> Hope this is useful,
>
> Andrij
>
>
> -- 
> =========================================
> A. Baumketner
> Postdoctoral Researcher
> Department  of Chemistry and Biochemistry
> University of California at Santa Barbara
> Santa Barbara, CA 93106, USA
> Tel: +1-805-252-2611
> Fax: +1-805-893-4120
> Url: www.chem.ucsb.edu/~abaumketner
> =========================================