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Questions - chemistry

XeLaTeX setup with fontspec in matplotlib

I am preparing figures for a manuscript where I would like to have precise control over the font used for each level of text. Specifically, I want to use different weights for e.g. tick labels and the...
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ARGratrex

python

matplotlib

xelatex

chemistry

fontspec

Votes: 0

Answers: 0

Splitting a mol2 text file for every nth occurrences of a string in bash and printing to subfiles

I am trying to separate a text file containing millions of molecules in mol2 format using bash. An example of the code below is shown. The repeating string is @<TRIPOS>MOLECULE so I would like t...
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ADFranzen

bash

split

chemistry

Votes: 0

Answers: 1

Latest Answer

As mentioned in the comments parsing millions of lines in a bash loop is not recommended as it will be extremely slow. NOTE: see 2nd half of answer for code to create sample input file One awk idea: f...
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markp-fuso

Why is If statement not working in Monte Carlo simulation?

I'm fairly new to python and am trying to run molecular dynamics simulation using Monte Carlo method wherein I construct a symmetrical system and slightly perturb a random particle and calculate the c...
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lleo10

python

simulation

physics

montecarlo

chemistry

Votes: 0

Answers: 1

Latest Answer

import numpy as np a = np.ones((2,2)) b = a b*=2 print("both matrices will be the same, since when you change b, you also change a") print(a) print(b) a = np.ones((2,2)) b = np.copy(a) b...
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NopeRope

How to prevent the script from running the files it produced?

I'm writing a script to run AutoDock Vina. The script will look for all files with .pdbqt ending with ligand in front of it. When the script is run, it produces an output file with the same name of th...
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Carlos Ventura

macos

chemistry

Votes: 0

Answers: 1

Latest Answer

You should be able to avoid files containing "out" with: for x in ligand_*.pdbqt ; do [[ "$x" == *out** ]] && continue ./vina ... done
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Mark Setchell

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