Creating a CONFIG File for DL_POLY

Thread starter Nix13
Start date May 21, 2011
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In summary, a CONFIG file in DL_POLY is a plain text file used as an input for simulations, containing the initial coordinates, velocities, and other parameters of a molecular system. To create a CONFIG file, you can use the "genconf" command or manually create a text file. It consists of multiple sections with specific information about the system, separated by the symbol "&". To modify a CONFIG file, you can change values in the relevant sections, but it is important to follow the correct format to avoid errors. A CONFIG file from a different simulation software can be used, but it may need to be converted and include all required parameters for accurate results.

May 21, 2011

Nix13

Does anyone know how to build a CONFIG file for DL_POLY? I have the manual, and it gives the format for the CONFIG files, but am I supposed to just pull particle speed and forces out of the air?

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May 21, 2011

Nix13

Nevermind on that question, now I'm wondering how to simulate a hydrophobic wall/membrane in the program...

Related to Creating a CONFIG File for DL_POLY

1. What is a CONFIG file in DL_POLY?

A CONFIG file in DL_POLY is a plain text file that contains the initial coordinates, velocities, and other parameters of a molecular system. It is used as an input file for DL_POLY simulations.

2. How do I create a CONFIG file for DL_POLY?

To create a CONFIG file for DL_POLY, you can use the "genconf" command in the DL_POLY GUI or manually create a text file with the required format. You can also use a pre-existing CONFIG file and modify it for your specific system.

3. What is the format of a CONFIG file?

A CONFIG file consists of multiple sections, each containing specific information about the molecular system. The first section contains the system size and boundary conditions, followed by sections for atomic coordinates, velocities, forces, and other parameters. The file has a specific format with each section separated by a line containing the symbol "&".

4. How do I modify a CONFIG file for my system?

You can modify a CONFIG file for your system by changing the values in the relevant sections. For example, you can add or remove atoms, change their positions or velocities, and adjust other parameters such as temperature and time step. It is important to follow the correct format and syntax to avoid errors.

5. Can I use a CONFIG file from a different simulation software for DL_POLY?

Yes, you can use a CONFIG file from a different simulation software for DL_POLY. However, you may need to convert the file to the appropriate format and ensure that all the required parameters are included. It is recommended to use a CONFIG file generated specifically for DL_POLY for accurate results.