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

[Justin A. Lemkul]

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

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================