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Re: [lammps-users] Dihedral parameter
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Re: [lammps-users] Dihedral parameter


From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Tue, 8 May 2018 14:13:36 -0400

The OPLS dihedral style has four force constants, as shown here:
http://lammps.sandia.gov/doc/dihedral_opls.html

So it is possible to have the first coefficient, K1, equal to zero.  However, I strongly recommend that you check your conversion procedure.  If you find that your data file does not conform to OPLS, you may have to define manually each dihedral_coeff entry in the LAMMPS input, and possibly other force field terms.

Giacomo

On Tue, May 8, 2018 at 2:03 PM, Chuanxing Zhan via lammps-users <lammps-users@...396...sourceforge.net> wrote:
Dear lammps User,
I used MCCCS towhee to set up the system, and continue to equilibrate in LAMMPS. There are some problems in the data file form Towhee, the first parameter of dihedral is 0. I looked through  all the dihedral style in lammps and the first parameter in dihedral style always represent energy, is there any possible the first parameter of dihedral is 0? What dihedral style that I can find for these parameters is OPLS.
The parameter of dihedral is pasted:
           1  0.0 1 0   0.25000000000000000
           2  0.0 1 0    0.0000000000000000
Is there any one can give me some advice? Any help would be appreciated.

Kerwin
 

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--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD