[gmx-users] Turn off the diheral energy

[Myunggi Yi]

Thank you so much.


On Jan 30, 2008 2:57 AM, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:

> Hi Myunggi Yi,
>
> >
> > Mixing force fields is an intrinsically bad idea. See
> > http://wiki.gromacs.org/index.php/Parameterization
> >
>
> I second that...
>
> > > Is it possible to turn off dihedral energy (proper and improper) for a
> > > certain molecule?
> > > If yes, then how can I do this?
> >
> > Comment out these parts of your topology file.
> >
>
> You can do this easily by enclosing the dihedral section with an
> #ifdef ... #endif block, and use a control #define statement upstream
> of it:
>
> #define INCLUDE_DIHEDRALS
>
> #ifdef INCLUDE_DIHEDRALS
> [ dihedrals ]
> ...
> ...
> ...
> #endif
>
> This even allows you to control it through the .mdp file, including the
> line
>
> define = -DINCLUDE_DIHEDRALS
>
> Hope it helps,
>
> Tsjerk
>
> --
> Tsjerk A. Wassenaar, Ph.D.
> Junior UD (post-doc)
> Biomolecular NMR, Bijvoet Center
> Utrecht University
> Padualaan 8
> 3584 CH Utrecht
> The Netherlands
> P: +31-30-2539931
> F: +31-30-2537623
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>



-- 
Best wishes,

MYUNGGI YI
==================================
KLB 419
Institute of Molecular Biophysics
Florida State University
Tallahassee, FL 32306

Office: (850) 645-1334
http://www.scs.fsu.edu/~myunggi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080130/e37fc9ab/attachment.html>