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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