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Re: [lammps-users] deviation
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Re: [lammps-users] deviation


From: Hossein Geraili <geraili.hsn@...24...>
Date: Wed, 4 Oct 2017 19:04:42 +0330

Dear all,
please tell me something about the deviation on the angle energy. I know that deviation for electrostatic and VdW could
be from wrong input command and I can fix it finally, but the angle deviation is not reasonable since bond and torsions work really fine, and I checked the parameters so much. 
Best regards


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On Tue, Oct 3, 2017 at 9:29 PM, Hossein Geraili <geraili.hsn@...24...> wrote:
Dear lammps users,
All the bonded energy (bond, dihedral, improper) are equal to article value, but the angle value is so big. Also, I am getting a rather small for VdW energy and big for electrostatic energy. I checked the parameters three times. What can be wrong? 

I am using Amber force field. This is my input:


units       real
boundary p p p
atom_style full
bond_style  harmonic
angle_style  charmm
dihedral_style charmm
improper_style  cvff
pair_style     lj/charmm/coul/long  13   15
pair_modify     mix arithmetic  tail yes
kspace_style ewald 1.0e-4
read_data       ionicdata.data
neighbor        2.0  bin
neigh_modify delay 2 every 1 check yes
special_bonds   amber

minimize    1.0e-10 1.0e-12  10000  10000

velocity all create 313 4928459  rot yes dist gaussian
timestep       2.0

run_style     respa 4 2 2 2  pair 1   kspace 4

fix           1 all nve
run 10000
unfix    1
fix         3 all  npt temp 313 313  30.0  iso 0.9671848  0.9671848  700.00

Thanks in advance
--
Hosein Geraili Daronkola
M.Sc.Graduated of physical chemistry
Physical Chemistry,
Department of Chemistry,
Sharif University of Technology.
geraili_hosein@...7145.....



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--
Hosein Geraili Daronkola
M.Sc.Graduated of physical chemistry
Physical Chemistry,
Department of Chemistry,
Sharif University of Technology.
geraili_hosein@...7110...