<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Xavier,<div><div><blockquote type="cite"><div><font class="Apple-style-span" color="#000000"><br></font>Why don't you use your own version? It is often that we do this! Changes<br>do not make it always into the "official" version and especially if they are<br>in development.<br><br></div></blockquote><div>Right, the supercomputing folks are reluctant to do a system-wide install of an unofficial release, especially when the patch isn't even "official".</div><br><blockquote type="cite"><div>You can also install your own modified version on a super-computer! If<br>there are special compilation issues, you can ask the administrator to<br>provide the script they used to install the "official" version. I've done this<br>a few times, they were always happy to help.<br><br></div></blockquote><div>Right, I've installed in my own directory. The problem is just that (a) a bunch of people outside my own group will be using it, so either I need them all to use my copy or I need a system-wide install, and (b) disk quotas are very restrictive on home directories at this facility so I'm using most of my quota just for locally installed software!</div><br><blockquote type="cite"><div>For publication you can state that you use the gmx-3.3.X version where<br>this and that have been implemented. It should not be a problem.<br><br></div></blockquote><div>That's what I've done in the past. THe problem here is just that I'm having trouble getting them to do a systemwide install of what they call my "customized version".</div><div><br></div><div>Thanks.</div><div><br></div><br><blockquote type="cite"><div>XAvier.<br><br>On Jul 27, 2009, at 11:32 PM, David Mobley wrote:<br><br><blockquote type="cite">All,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Is there any chance of getting an "official" patch released for 3.3.3 that fixes the mdrun bug I have pointed out in the past, or perhaps an official, super-minor point release? I can provide the patch -- I'd just like it posted somewhere official.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">The reason for this is that I'm trying to get some supercomputing folks to install the software system-wide, and they are reluctant to do it for my own "custom code" but I can probably get them to do it if it's an "official" patch.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I realize the developers are probably less than enthusiastic about doing anything further with 3.3.x. But I've got some free energy projects going in my own group and with some others that use tools that work only with 3.3.x, not 4.0.x. Additionally, we are reluctant to switch to 4.0.x without doing a lot of testing of the free energy components (which is yet another reason why we need a patched 3.3.x to compare to), given the number of times we were burned by free energy bugs in 3.3.x.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Thanks for your help.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">David Mobley, Ph.D.<br></blockquote><blockquote type="cite">Assistant Professor of Chemistry<br></blockquote><blockquote type="cite">University of New Orleans<br></blockquote><blockquote type="cite">New Orleans, LA 70148<br></blockquote><blockquote type="cite"><a href="mailto:dlmobley@uno.edu">dlmobley@uno.edu</a><br></blockquote><blockquote type="cite">Office 504-280-6445<br></blockquote><blockquote type="cite">Fax 504-280-6860<br></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">gmx-developers mailing list<br></blockquote><blockquote type="cite"><a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a><br></blockquote><blockquote type="cite"><a href="http://lists.gromacs.org/mailman/listinfo/gmx-developers">http://lists.gromacs.org/mailman/listinfo/gmx-developers</a><br></blockquote><blockquote type="cite">Please don't post (un)subscribe requests to the list. Use thewww interface or send it to <a href="mailto:gmx-developers-request@gromacs.org">gmx-developers-request@gromacs.org</a>.<br></blockquote><br>_______________________________________________<br>gmx-developers mailing list<br><a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a><br>http://lists.gromacs.org/mailman/listinfo/gmx-developers<br>Please don't post (un)subscribe requests to the list. Use thewww interface or send it to gmx-developers-request@gromacs.org.<br></div></blockquote></div><br></div></body></html>