<div>Hi Gerrit,<br><br>Hope u r doing well and both you family and kids are fine.<br><br>I got some variable declaration related bug which might causing problems<br>that you might have noticed in the mailing list. I am going to upload a new<br>version. There I wanted to add your suggestions also. Could you please<br>remind me (if you remember them) your to do list?<br><br>best,<br>pradip.<br><br></div><font color="#990099">-----gmx-users-bounces@gromacs.org wrote: -----<br><br></font><blockquote style="border-left: 2px solid rgb(0, 0, 0); padding-right: 0px; padding-left: 5px; margin-left: 5px; margin-right: 0px;">To: Discussion list for GROMACS users <gmx-users@gromacs.org><br>From: Gerrit Groenhof <g.groenhof@rug.nl><br>Sent by: gmx-users-bounces@gromacs.org<br>Date: 09/28/2006 06:37PM<br>Subject: Re: [gmx-users] QMMM interface<br><br><font face="monospace" size="3">It does not exist, but since gmx is open source, I suggest you give it <br>a try. I suppose the input/output is similar to gamess-uk? In that <br>case, have a look at mdlib/qmmm.c and gamess.c. Contact me off list at <br>ggroenh<>gwdg.de if you need more help.<br><br>Gerrit<br><br><br>On Sep 28, 2006, at 3:01 PM, pedros@ufp.pt wrote:<br><br>><br>> Dear Gromacs users,<br>><br>> I have been using Pcgamess for QM calculations, which is a very fast <br>> (and free) program, and has some QMMM capabilities(but a size limit of <br>> about 1000 atoms ). I just found out that Gromacs now has QMMM <br>> capabilities with CPMD, Gaussian and Gamess(UK). Does any one know <br>> whether a Gromacs-PcGamess QMMM interface is planned? It would be <br>> great for those of us with small research budgets, and who cannot <br>> afford the comercial QM codes.<br>><br>> Pedro<br>><br>> ----------------------------------------------------------------<br>> Enviado por <a href="https://webmail.ufp.pt">https://webmail.ufp.pt</a><br>><br>><br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> <a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>> Please don't post (un)subscribe requests to the list. Use the www <br>> interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a><br>><br>Note, from 2005 on my email adress has changed to ggroenh@gwdg.de<br><br>_______________________________________________<br>gmx-users mailing list gmx-users@gromacs.org<br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>Please don't post (un)subscribe requests to the list. Use the <br>www interface or send it to gmx-users-request@gromacs.org.<br>Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a><br></font>
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