Keno

AlfTetzlaff

using CUDAnative
using CuArrays
using StaticArrays
using BenchmarkTools
using Makie
using Test

@inline function lennard_jones(dr, ϵ::T, σ::T) where T
    invr2 = inv(sum(abs2, dr) + T(1E-7))
    six_term = (σ ^ 2 * invr2) ^ 3

sbliven

#!/usr/bin/env python
"""
Script to convert mmCIF files to PDB format.

usage: python cif2pdb.py ciffile [pdbfile]

Requires python BioPython (`pip install biopython`). It should work with recent version of python 2 or 3.

@author Spencer Bliven <spencer.bliven@gmail.com>
"""

leeping

#!/usr/bin/env python

import mdtraj as md
import time
import numpy as np
from copy import deepcopy
import itertools
import sys

t0 = time.time()

andrewbolster

def random_three_vector():
    """
    Generates a random 3D unit vector (direction) with a uniform spherical distribution
    Algo from http://stackoverflow.com/questions/5408276/python-uniform-spherical-distribution
    :return:
    """
    phi = np.random.uniform(0,np.pi*2)
    costheta = np.random.uniform(-1,1)

    theta = np.arccos( costheta )

trey

Creating a Happy Git Environment on OS X

Step 1: Install Git

brew install git bash-completion

Configure things:

git config --global user.name "Your Name"

git config --global user.email "you@example.com"