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From: |
"J. Rene-Espinosa" <jr752@...690...> |

Date: |
Fri, 06 Oct 2017 11:34:30 +0100 |

Dear all I am finding the following problem comparing results from GROMACS and

(i. e. 298K 1 bar, 298K 1000 bar 298K 2000 bar ...). Everything OK. But when I am simulating octanol and I have intramolecular interactions,

If I compare term by term the contributions in both packages, I get the

There must be something that probably I am missing. Any help would be very useful for me. Thank you very much.

By the way, I am not using constraints neither in Gromacs nor in Lammps, ################################################## units real dimension 3 boundary p p p atom_style full #log log.${simname}.txt # Defining the 1-4 interaction # OPLS weights the lj and coulomb interactions by 0.5 bond_style harmonic angle_style harmonic dihedral_style opls improper_style none pair_style lj/cut/coul/long 14.000000 14.000000 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 angle no dihedral no #pair_modify pair lj/cut/coul/long special lj/coul 0.0 0.0 0.5 kspace_style pppm 1.0e-5 read_data foto.xyz #Pair Coeffs pair_coeff 1 1 0.00000000 0.00000000 pair_coeff 2 2 0.16988631 3.12000000 pair_coeff 3 3 0.02997994 2.50000000 pair_coeff 4 4 0.06595586 3.50000000 pair_coeff 5 5 0.06595586 3.50000000 #Bonds coeffs bond_coeff 1 5.52630171e+02 0.9450 bond_coeff 2 3.19785994e+02 1.4100 bond_coeff 3 3.39772619e+02 1.0900 bond_coeff 4 2.67820770e+02 1.5290 # Angle Coeffs angle_coeff 1 5.49632177e+01 108.5 angle_coeff 2 3.49765931e+01 109.5 angle_coeff 3 4.99665616e+01 109.5 angle_coeff 4 3.29779306e+01 107.8 angle_coeff 5 3.74749212e+01 110.7 angle_coeff 6 5.83110012e+01 112.7 #Dihedral Coeffs

neighbor 2.000000 bin neigh_modify delay 0 every 1 check yes one 4000 # velocity all create 298.0 128872 mom yes rot yes dist gaussian fix 2 all npt temp 298.0 298.0 500 iso 1.0 1.0 500 restart 1000 old_config_1.dat old_config_2.dat thermo 10

thermo_modify flush yes dump 1 all xyz 10000 output_trajectory.xyz timestep 0.3 run 5000000 write_data data_restart_init

**Follow-Ups**:**Re: [lammps-users] Question about Ewald summation in 1, 4 pair interactions***From:*Axel Kohlmeyer <akohlmey@...24...>

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