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

2012-06-05 Thread Shay Teaching
Thanks I'll try that 2012/6/5 Peter C. Lai p...@uab.edu The quick and dirty way is to post-patch Makefile in src/tools. I think patching the appropriate Makefile.in is sufficient for configure to pick up and automake into Makefile if all you need to do is append a make target. As to your

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

2012-06-05 Thread Shay Teaching
2012/6/5 Mark Abraham mark.abra...@anu.edu.au On 5/06/2012 9:11 AM, Peter C. Lai wrote: The quick and dirty way is to post-patch Makefile in src/tools. I think patching the appropriate Makefile.in is sufficient for configure to pick up and automake into Makefile if all you need to do is

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

2012-06-05 Thread Erik Marklund
5 jun 2012 kl. 14.23 skrev Shay Teaching: 2012/6/5 Mark Abraham mark.abra...@anu.edu.au On 5/06/2012 9:11 AM, Peter C. Lai wrote: The quick and dirty way is to post-patch Makefile in src/tools. I think patching the appropriate Makefile.in is sufficient for configure to pick up and

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

2012-06-05 Thread Shay Teaching
2012/6/5 Erik Marklund er...@xray.bmc.uu.se 5 jun 2012 kl. 14.23 skrev Shay Teaching: 2012/6/5 Mark Abraham mark.abra...@anu.edu.au On 5/06/2012 9:11 AM, Peter C. Lai wrote: The quick and dirty way is to post-patch Makefile in src/tools. I think patching the appropriate Makefile.in is

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

2012-06-04 Thread Shay Teaching
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

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

2012-06-04 Thread 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

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

2012-06-04 Thread Shay Teaching
2012/6/4 Justin A. Lemkul jalem...@vt.edu 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

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

2012-06-04 Thread Justin A. Lemkul
On 6/4/12 5:16 PM, Shay Teaching wrote: 2012/6/4 Justin A. Lemkul jalem...@vt.edu mailto:jalem...@vt.edu 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

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

2012-06-04 Thread Peter C. Lai
On 2012-06-04 05:23:10PM -0400, Justin A. Lemkul wrote: On 6/4/12 5:16 PM, Shay Teaching wrote: 2012/6/4 Justin A. Lemkul jalem...@vt.edu mailto:jalem...@vt.edu On 6/4/12 2:59 PM, Shay Teaching wrote: Dear Gromacs users, I want to write new analyses

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

2012-06-04 Thread francesco oteri
Dear Peter, usually I use a simple Makefile like # Variables set by the configuration script: GMX_HOME = /home/oteri/PKG/gromacs/4.5.5/gcc/ GMX_SRC = /home/oteri/PKG/sources/gromacs-4.5.5 GSL_HOME = /home/oteri/PKG//gsl/1.15/gcc MOD_HOME = /home/oteri/PKG/utilities/src MOD_BIN

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

2012-06-04 Thread Shay Teaching
2012/6/5 Justin A. Lemkul jalem...@vt.edu On 6/4/12 5:16 PM, Shay Teaching wrote: 2012/6/4 Justin A. Lemkul jalem...@vt.edu mailto:jalem...@vt.edu On 6/4/12 2:59 PM, Shay Teaching wrote: Dear Gromacs users, I want to write new analyses for gromacs and compile it

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

2012-06-04 Thread Shay Teaching
One more question: How do I get my new g_whatever analysis to be included in the compilation? Simply placing my file in src/tools won't work of course. How to I place it correctly in the build? Thanks, -Shay 2012/6/5 Justin A. Lemkul jalem...@vt.edu On 6/4/12 5:16 PM, Shay Teaching wrote:

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

2012-06-04 Thread Peter C. Lai
The quick and dirty way is to post-patch Makefile in src/tools. I think patching the appropriate Makefile.in is sufficient for configure to pick up and automake into Makefile if all you need to do is append a make target. As to your previous question, on our cluster, I use Intel ICC 11.1.056

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

2012-06-04 Thread Mark Abraham
On 5/06/2012 9:11 AM, Peter C. Lai wrote: The quick and dirty way is to post-patch Makefile in src/tools. I think patching the appropriate Makefile.in is sufficient for configure to pick up and automake into Makefile if all you need to do is append a make target. As to your previous question,