[gmx-users] Writing and compiling new analyses for gromacs

Justin A. Lemkul jalemkul at vt.edu
Mon Jun 4 22:38:32 CEST 2012

On 6/4/12 2:59 PM, Shay Teaching wrote:
> Dear Gromacs users,
> I want to write new analyses for gromacs and compile it (so I'll have
> g_whatever) as part of the gromacs package.
> Per the instructions I found on gromacs website, I installed kdevelop and opened
> the gromacs as a project using kdevelop. However I have two questions:
> 1) When I try to compile gromacs source, through kdevelop, I get a "permission
> denied" error. I think it is because gromacs installation requires root
> privileges. Any suggestions on how to bypass that, so I won't have to use
> kdevelop as root (which is a *really* bad idea)? (e.g., installing gromacs
> without root?)

Assuming you're trying to compile template.c in some system-level directory, 
you're certain to run into that problem.  Compile in a different location.

> 2) Are there any guidelines for writing new g_whatever analyses? Or any general
> suggestions on how to approach it?

Write good code? ;)  I don't really know what you're asking here, but if you 
want pointers for writing code, you'll need to at least state what you're doing.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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