tag:blogger.com,1999:blog-6701417360427959244.post483409260403328830..comments2024-03-27T07:18:00.323+01:00Comments on Molecular Modeling Basics: Showtime!Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.comBlogger4125tag:blogger.com,1999:blog-6701417360427959244.post-48685090327506244202009-07-28T01:59:04.074+02:002009-07-28T01:59:04.074+02:00Whenever I try the precompiled GAMESS on my MacBoo...Whenever I try the precompiled GAMESS on my MacBook with OS X 10.4 I get the following error from any GAMESS script, even the included examples:<br /><br />unset echo<br />.//ddikick.x .//gamess.Jan122009R3.x ../../../Users/Craig/.gamessqd/exam01_1 -ddi 1 1 localhost -scr ./<br />Bus error<br />unset echo<br /><br /><br />Other people have had this problem, but I haven't heard of a solution. Have you encountered this before?Craig Blainhttps://www.blogger.com/profile/13314117706117771183noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-63446535496660710822009-07-06T20:42:18.525+02:002009-07-06T20:42:18.525+02:00Glad to hear it!
Unfortunately Avogadro is not ye...Glad to hear it!<br /><br />Unfortunately Avogadro is not yet able to extract the required information from the GAMESS output file. I use MacMolPlt.<br /><br />I use the gms script that comes with GAMESS: "./gms xxx" where xxx is the input file xxx.inp.<br />You have to be in the gamess directory for this to work.Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-13329492412650669962009-07-06T20:36:41.532+02:002009-07-06T20:36:41.532+02:00Jacob Lerche from Portland State University writes...Jacob Lerche from Portland State University writes<br /><br />Hi Jan, I hope you don't mind me asking you a couple questions. I<br />recently started reading your blog because I became interested in the<br />possibilities of molecular modeling. I wanted to ask if you've been able to load a GAMESS output file into Avogadro and successfully<br />generate electrostatic potential maps, MOs, or other such things. I am seemingly able to do so with MacMolPlt, but I have yet been able to do<br />it in Avogadro. The other question is if you would be willing to<br />explain to me how to access GAMESS from the command line. I've had to<br />resort to using the bundled queuing program, gamessq, which might be<br />the basis for my troubles.<br /><br />Thanks for your time, I'm looking forward to hearing from you.<br /><br />JacobJan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-46864432910825877282009-06-06T16:39:41.786+02:002009-06-06T16:39:41.786+02:00Jan, a series of screencasts on using molecular mo...Jan, a series of screencasts on using molecular modelling software sounds like a great idea.<br /><br />Although the subject material is completely different, <a href="http://railscasts.com" rel="nofollow">Railscasts</a> may be a site you could draw some inspiration from. At the very least, it might be interesting to play around with <a href="http://railscasts.com/about" rel="nofollow">the sofware that's used</a>.Rich Apodacahttp://depth-first.comnoreply@blogger.com