Subject: Re: [gmx-users] .mdp => Dihedral Angles conflict Bond<br>
Constraints ?<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
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No.<br>
<br>Hi:<br>Why Not?<br><br> lincs-warnangle = 30<br>this allows each covalent bond to rotate at most 30 degrees....<br><br>all bonds have less degree of freedom to rotate......<br><br>So, I think the dihedral angle will be affect....... and the dihedral angle will some or less decreased..... ??<br>
<br><br>Thank you<br>Lin<br><br><br><br><br><br><br><br>
On Jul 6, 2009, at 20:58, Chih-Ying Lin <<a href="mailto:chihying2008@gmail.com">chihying2008@gmail.com</a>> wrote:<br>
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> Hi<br>
> In the .mdp file, i set lincs-warnangle = 30.<br>
> Will the dihedral angles be affected?<br>
> Will the maximum, possible values of the dihedral angles be reduced<br>
> because of the setup of the bond constraints?<br>
><br>
> Thank you<br>
> Lin<br>
><br>
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> ; OPTIONS FOR BONDS<br>
> constraints = all-bonds<br>
> constraint-algorithm = Lincs<br>
> unconstrained-start = yes<br>
> lincs-order = 4<br>
> lincs-iter = 1<br>
> lincs-warnangle = 30<br>
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