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CP2K: How to Define a Molecule and Restrict Lennard-Jones Interactions Within It?

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I am trying to simulate molecular dynamics for a hypothetical chain of carbon atoms (this is a minimum working example designed to illustrate a larger issue I am facing). Each molecule consists of 5 carbon atoms, and my simulation contains 4 such molecules.

  20  #Built with Packmol  C          264.316076      114.220486       50.721755  C          264.392382      114.277533       50.950866  C          264.525927      114.377373       51.351839  C          264.659472      114.477213       51.752813  C          264.735777      114.534260       51.981923  C          327.956067      237.050267       49.303207  C          327.861562      237.033691       49.074379  C          327.696165      237.004681       48.673899  C          327.530769      236.975671       48.273418  C          327.436264      236.959095       48.044590  C          433.879103      142.141879      115.467902  C          433.814625      141.918476      115.381286  C          433.701780      141.527492      115.229696  C          433.588936      141.136507      115.078106  C          433.524458      140.913105      114.991490  C          234.869472      121.984410      116.856352  C          234.879704      121.977472      116.608530  C          234.897610      121.965330      116.174809  C          234.915516      121.953188      115.741088  C          234.925748      121.946251      115.493266

I have defined a Lennard-Jones potential between the carbon atoms. My input file looks like this:

&GLOBAL  PRINT_LEVEL HIGH                                          ! Low verbosity  PROJECT MD_simulation  RUN_TYPE MD&END GLOBAL&MOTION&MD    ENSEMBLE NVT                                        ! Constant volume    TEMPERATURE 420                                             TIMESTEP 4.0                                                ! 4 fs    STEPS 100000                                                ! &THERMOSTAT      TYPE CSVR&END THERMOSTAT&PRINT&ENERGY&EACH          MD 25                                                 ! 25*TIMESTEP&END EACH&END ENERGY&PROGRAM_RUN_INFO&EACH            MD 25                                                   ! 25*TIMESTEP&END EACH&END PROGRAM_RUN_INFO&END PRINT&END MD&PRINT&TRAJECTORY&EACH        MD 25                                                   ! 25*TIMESTEP&END EACH&END TRAJECTORY&END PRINT&END MOTION&FORCE_EVAL  METHOD FIST&MM&FORCEFIELD      DO_ELECTROSTATICS F                                       ! Ignore electrostatics (potential from QC)      IGNORE_MISSING_CRITICAL_PARAMS T                          ! Ignore bonded parameters (potential from QC)&SPLINE        EMAX_SPLINE 5000        EPS_SPLINE 1.00000000E-8                                ! Increase spline accuracy&END SPLINE&NONBONDED&LENNARD-JONES          atoms C C          EPSILON [kcalmol]  0.08          SIGMA   [angstrom] 3.1507          RCUT    [angstrom] 11.4          RMIN 1.0&END LENNARD-JONES&END NONBONDED&END FORCEFIELD&POISSON      PERIODIC NONE&EWALD        EWALD_TYPE NONE&END EWALD&END POISSON&END MM&SUBSYS&CELL      PERIODIC XYZ      ABC 800 800 800&END CELL                                   &TOPOLOGY      COORD_FILE_FORMAT XYZ      COORD_FILE_NAME  C5_20.xyz&END TOPOLOGY&END SUBSYS  STRESS_TENSOR NUMERICAL&END FORCE_EVAL

but when I run the simulation, I encounter the following error:

 SPLINE_INFO| Generating 1 splines for NONBONDED interactions               Due to 1 different atomic kinds ******************************************************************************* *   ___                                                                       * *  /   \                                                                      * * [ABORT]  SPLINE_INFO| Number of points:  2346797 obtained accuracy  43.1289 * *  \___/         . MM SPLINE: no convergence on required accuracy (adjust     * *    |                            EPS_SPLINE and rerun)                       * *  O/|                                                                        * * /| |                                                                        * * / \                                                    pair_potential.F:426 * ******************************************************************************* ===== Routine Calling Stack =====             7 spline_nonbond_control            6 force_field_pack_splines            5 force_field_pack            4 force_field_control            3 fist_init            2 fist_create_force_env            1 CP2K

I suspect this is happening because I did not explicitly specify that each 5-atom unit is a single molecule, so CP2K is applying the Lennard-Jones potential between atoms that should be bonded. Since the atoms within each molecule are very close together, CP2K treats them as interacting via nonbonded forces, which leads to numerical instability in the Lennard-Jones calculations.

If my assumption is correc, How can I properly define a molecule in CP2K using the 5 carbon atoms?How can I exclude Lennard-Jones interactions within the same molecule, while keeping them for interactions between different molecules?

N.B:I understand that the carbon atoms are very close together, but this is a minimum working example meant to illustrate the issue.I cannot change the atomic positions, as the actual problem requires keeping them fixed. Also I want to ignore the bond vibrations, rotations, torsions etc.

Any help or guidance would be greatly appreciated!


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