[gmx-users] .mdp => Dihedral Angles conflict Bond Constraints ?

[Chih-Ying Lin]

Subject: Re: [gmx-users] .mdp => Dihedral Angles conflict Bond
       Constraints ?
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
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No.

Hi:
Why Not?

lincs-warnangle       =       30
this allows each covalent bond to rotate at most 30 degrees....

all bonds have less degree of freedom to rotate......

So, I think the dihedral angle will be affect....... and the dihedral angle
will some or less decreased.....  ??


Thank you
Lin







On Jul 6, 2009, at 20:58, Chih-Ying Lin <chihying2008 at gmail.com> wrote:

>
>
> Hi
> In the .mdp file, i set lincs-warnangle = 30.
> Will the dihedral angles be affected?
> Will the maximum, possible values of the dihedral angles be reduced
> because of the setup of the bond constraints?
>
> Thank you
> Lin
>
>
>
>
> ;     OPTIONS FOR     BONDS
> constraints   =       all-bonds
> constraint-algorithm  =       Lincs
> unconstrained-start   =       yes
> lincs-order   =       4
> lincs-iter    =       1
> lincs-warnangle       =       30
>
>
>
>
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