Modar internal command:


 nonbond

To tell parameters for nonbonded terms calculation. For more explanation please see the section “Non-bonded interactions” in MD Theory part.

  • Syntax
    Nonbond <argument> ...

  • Examples

    #load MD core

    nonbond type=pme nblcutoff=12.0 nbcutoff=10.0 swcutoff=8.0 eps=1.0 \

            beta=0.34 ftx=64 fty=64 ftz=64 bsorder=6 


  • Keywords

    type=<ele type>

    Available types are:

       cutoff  evaluating Coulomb Interaction in cutoff

       PME   long range Coulomb interactions are evaluated by Particle Meshed Ewald algorithm (PME)

    nblcutoff=<real>

    The cutoff for non-bonded list (Verlet List) buffered

    Nbcutoff=<real>

    The cutfoff for Non-bonded interactions

    Swcutoff=<real>

    The switch position for non-bonded interactions, since the Van der Waals interactions are only evaluated in cutoff mode, switch function is needed for energy conservation.

    Eps=<real>

    Dielectric constant, the default value 1.0

    beta=<real>

    The distance scaling factor for Ewald Summation

    Nftx=<int>

    Nfty=<int>

    Nftz=<int>

    The dimension of Fourier Transformation in PME

    Bsorder=<int>

    The B-Spline order for particle meshing in PME


  • Variables exported
    none



 

 

 

 

 

 

 

 

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