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Re: [lammps-users] real number of dihedral types in DPPC
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Re: [lammps-users] real number of dihedral types in DPPC


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 5 Oct 2017 11:53:58 -0600

All the charmm2lammps tool is doing is converting the CHARMM
representation of the molecule into a LAMMPS format.

So if you used CHARMM itself with its force field, you should
get the same 15,18,36, etc types.

Steve 

On Fri, Sep 22, 2017 at 9:12 AM, Neda Rafiee via lammps-users <lammps-users@lists.sourceforge.net> wrote:
Dear users,
Anyone knows how I can be sure about the exact number of dihedral types in DPPC molecule?
In fact, I used the "charmm2lammps.pl" to convert my psf file into lammps data file, using the following topology and parameter files:
"top_all36_lipid.rtf " and  "par_all36_lipid.prm"  
Now, I obtained 15 atom types, 18 bond type, 36 angle type and 73 dihedral type. I  don't know where to check these numbers to be sure about the conversion.
Thanks in advance,
Neda

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