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Re: [lammps-users] CHARMM force field
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Re: [lammps-users] CHARMM force field


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 23 Oct 2017 14:07:51 -0400

On Mon, Oct 23, 2017 at 12:22 PM, neda Sanchuli via lammps-users
<lammps-users@lists.sourceforge.net> wrote:
> Dear all,
>
> I want to simulate heptan with CHARMM36 force field. I checked the bonded
> and non-bonded parameters files of this force field.
> Heptan has 7 types dihedrals, two dihedrals of them have several parameters:
>
>
> V(dihedral) = K(1 + cos(n(phi) - delta))
>
>  [ dihedraltypes ]
>  i                j              k            l                 delta
> K             n
> CC32A    CC32A    CC32A    CC32A       0.000000     0.470742     5
> CC32A    CC32A    CC32A    CC32A       0.000000     0.395723     4
> CC32A    CC32A    CC32A    CC32A      180.000000   0.626554    3
> CC32A    CC32A    CC32A    CC32A       0.000000     0.269868     2
>
> The dihedral_style is charmm. How can I choose the parameters and what's the
> reason?

it is not clear what you are asking here. please elaborate.

axel.

>
> Thanks.
>
>
>
>
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.