Error in autodock 4 + pyrx?

More Julia Gomes's questions See All

In PRIMER, is it possible to downweight certain taxa in multivariate community datasets to reflect uncertainty around identification??

I have a dataset with about 80 different species. As usual, some species are very easy to identify with certainty whereas others are more difficult, which means that I am less certain of my...

03 March 2021 8,066 4 View

How to get onecolumn document from standard IEEE ACCESS LateX template?

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02 March 2021 1,830 3 View

Gel electrophoresis result for total RNA samples, 1.5 Agarose gel was used, How to improve the integrity of RNA?

Gel electrophoresis, RNA degradation, RNA extraction from fresh tissue

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How to grow E.coli on the low salt LB agar plate with 50 or 100ug/ml of Blasticidin?

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01 March 2021 2,027 2 View

OpenBCI eeg--has anyone used them?

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How to remove DCU and HOBT from my reaction?

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28 February 2021 2,153 1 View

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How to eliminate Steady state error from Reinforcement learning genetic algorithm code?

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B-mercaptoethanol (BME) protocol?

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24 February 2021 8,219 2 View

Dear all, I was wondering if anyone knows whether MGLtools and Autodock can run on Mac OS?

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03 March 2021 5,997 2 View

How to analyze a particular region of my simulation box in GROMACS?

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How to formulate Energy minimization in Molecular dynamics simulation for alloys using meam potential?

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Magnetismic Gravity in the universe?

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Has anyone succeeded in capturing uranium atoms in a fullerene structure?

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How to get the vector of a specific vibration mode in phonon dispersion?

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20 February 2021 4,332 4 View

What are the potential shell well and atomic solvation parameters for the boron atom?

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19 February 2021 1,236 1 View

How to combine two geometries in LAMMPS ?

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17 February 2021 5,884 2 View

Rdf of atoms from a COM or point in lammps or VMD?

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16 February 2021 2,517 2 View

Bartosz Trzaskowski

The compiled binary of Autodock has some annoying limits, such as this or maximum 32 rotatable bonds. There's no other way to overcome it but to compile Autodock on your own (source code is free) and set these maximum values to larger values.

Broto Santoso

Hi, Bartosz Trzaskowski

Would you mind showing how to compile with those particular settings? Is there a tutorial? Thank you

Julia Gomes

Bartosz Trzaskowski and how can i do that? I dont have experiece in changing the source code

Upon downloading the source code you have to change the "MAX_ATOMS" value in the "constants.h" file from 32 to any desired number (I have a version with 64 MAX_ATOMS and it works fine).

Compiling is well described in the README file of the autodock suite and it depends in your machine, but I did the usual steps on my CENTOS (./configure, make, make install) and had no problems.

Bartosz Trzaskowski thanks a lot!!!