[gmx-users] multiple torsions for one dihedral

[Mark Abraham]

Yes, multiple "type 1" dihedrals for use with AMBER and CHARMM forcefields can be implemented, either as successive [dihedraltypes] of type 9 (since GROMACS 4.0, IIRC) or as multiple [dihedrals] of type 1 (since ages).

Mark

----- Original Message -----
From: Amin Arabbagheri <amin_arab at yahoo.com>
Date: Tuesday, November 2, 2010 17:06
Subject: [gmx-users] multiple torsions for one dihedral
To: gmx-users at gromacs.org

-----------------------------------------------------------
| > Hi all,
> 
> I'm using AMBER99p force field in GROMACS. In the AMBER forcefield for some dihedrals, there are several values, in which n values are different.  
> As an example, for C3-C3-N-C, I have
> C3-C3-N-C   .50  180.0  -4
> C3-C3-N-C   .15  180.0  -3
> C3-C3-N-C   .53      0.0   1
> 
> For the version 4, is there a convenient way to use these multiple  dihedrals?
> Thanks,
> Amin
> 
 |
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> 
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