Bsoft program

bwater

Usage: bwater [options] in.pdb out.pdb

Generates and does molecular dynamics on blocks of water.

Actions:

-create rectGenerate water, 1=random, 2=rectangular, 3=tetrahedral (use with -size option).
-rdf 0.05Calculate the radial distribution function with the given sampling (angstrom).
-dynamics 4000Number of iterations for molecular dynamics.

Parameters:

-verbose 7Verbose output.
-size 10,10,10Size for generating water (angstrom).
-wrapWrap around (periodic boundaries).
-timestep 0.01Integration time step (default 0.001).
-velocitylimit 0.01Limit on the velocity (default 0.1 per time step).
-friction 0.2Friction constant (default 1 = no friction).
-Kbond 150Bond strength (default 1).
-Kangle 4Angle strength (default 1).
-Kvdw 0.1Van der Waals strength (default 0).
-Kelectrostatic 0.4Electrostatic strength (default 0).
-cutoff 7.8Distance cutoff for non-bonded forces (default 5 A).

Input:

-parameters md.starMolecular dynamics parameter file (default md_param.star).

Output:

-output param.starOutput parameter file.

Bsoft version 2.0.7-20200917 (64 bit)


Generated by bdoc.pl on Mon Oct 26 08:20:12 2020


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