Mindy - A 'minimal' molecular dynamics program
IntroductionMindy is a very simple, serial molecular dynamics program derived from NAMD source code. It currently uses xplor parameter and structure files. The program is written in very straightforward C++.
ContactIf you have questions please send email to the author Justin Gullingsrud, at email@example.com
- Download mindy-1.0.src.tar.gz (Source code distribution)
LicenseSame terms as NAMD license
-- Mindy: a "minimal" molecular dynamics program -- Version 1.0 Mindy is a very simple, serial molecular dynamics program derived from NAMD source code. It's currently uses xplor parameter and structure files. The program is written in very straightforward C++. **** How to build: Unpack the distribution. A directory named "mindy" will be created. In the mindy directory are two subdirectories, "src" and "test". The "src" directory contains the source code and a Makefile to build mindy. Typing "make" within the src directory shoud build mindy using g++. If you would like to build mindy using a different compiler or different compiler flags, use one of the build targets in the Makefile or add a new one. The executable is named mindy_$ARCH, where ARCH is the platform. by default, this is "g++". **** How to run: The command line syntax for mindy is: mindy nsteps pdbfile psffile paramfile Nsteps specifies how many timesteps to take. pdbfile and psffile are the coordinate and structure files, respectively, of the system you want to simulate. paramfile is the name of your parameter file. Both the psf file and the parameter must be in X-Plor format. The test directory contains two sets of files which can be used as inputs for mindy. "alanin" is a 66 atom polypeptide, and "brH" is a crystal structure of bacteriorhodopsin containing 3762 atoms. Run alanin by typing mindy 1000 alanin.pdb alanin.psf alanin.params at the command line. **** Where to go from here: At the top of the source file Integrator.C, you'll find three #define's that set the cutoff parameters for the simulation. You'll have to recompile mindy after changing these values. Mindy does essentially everything that NAMD does, without all the complications that come with writing a scalable parallel program. It uses the same force field, file formats, and essentially the same integrator. As such, for people just beginning molecular dynamics simulations, it's a good way to understand what's going on "under the hood". NAMD's source code is freely available, so if you found tinkering with mindy worthwhile, you might have even more fun messing with the program that inspired it... Happy simulating. Justin Gullingsrud firstname.lastname@example.org