CCL: Force field calculations-getting started

[Simon Halstead <joyjoyhappyjoy[#]yahoo.co.uk>]

Hi,

DL_POLY comes with a GUI that should be able to write FIELD files. The program also comes with some test files to you familiarise yourself with the various options with a bit of help from the manual. For creating larger systems, I usually write a short fortran program that can write suitable FIELD and CONFIG files for a series of compounds. It saves a lot of time and potential human error.
Finally, there is a dedicated dl_poly forum which may be of use to you
http://www.cse.scitech.ac.uk/disco/forums/ubbthreads.php?Cat=0

Regards,

Simon Halstead

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From: "Deskins, N Aaron nadeskins++WPI.EDU" <owner-chemistry-*-ccl.net>
To: "Halstead, Simon " <joyjoyhappyjoy-*-yahoo.co.uk>
Sent: Mon, January 10, 2011 10:29:16 PM
Subject: CCL: Force field calculations-getting started

Hello fellow CCLâers,

 

  I find myself increasingly in need of running some force field calculations (e.g. OPLS) for organic/biological molecules, and am looking for the best way to get started. I come from an electronic structure background where making an input file is pretty straight-forward. Choose atomic coordinates (xyz), basis set, methodology, and run the calculation.

 

  Setting up an input file for the various molecular mechanics methods however seems more complicated. You can start with the xyz atomic coordinates, but you also have to worry about various atom types for the same element, atom connectivity, etc.

 

Can anyone suggest some software/website/tutorial that would help in setting up an input file?

 

    Iâm leaning towards using DL_POLY (I have experience with this code for âsimplerâ systems) with the OPLS force field, but this isnât set in stone. OPLS seems to be widely used for the types of molecules Iâm interested in (organics).

 

Thank you, 

 

N. Aaron Deskins

Assistant Professor

Chemical Engineering Department

Worcester Polytechnic Institute

Worcester, MA

http://users.wpi.edu/~nadeskins