[gmx-users] Re: gromacs-gaussian interface compilation - HOW-TO?

Erik Lindahl lindahl at cbr.su.se
Mon Aug 20 17:25:16 CEST 2007


Please post questions like this to the mailing list, so the answers  
make it to the archive.

For QM/MM, have a look at


Unfortunately we are not even allowed to distribute a "diff" file  
with modifications to Gaussian (they are _very_ strict on copyright  
stuff...), but if you ask Gerrit nicely he might have a plain- 
language description of the modifications necessary.



On Aug 20, 2007, at 5:14 PM, computer man wrote:

> Hi, i want to know the procedure to compile the gromacs-gaussian 03  
> interface. Can u please give me a link to the installation  
> instructions of gromacs-gaussian 03 interface. I sifted through the  
> gromacs mailing list and google before sending you this question. I  
> am trying to compile on linux i386 machine. I setup all environment  
> variables and then compile gromacs and then gaussian but no  
> interface is developed or no file is present in DEVEL_DIR. I will  
> be thankful for your help.
> Best regards,
> Sohail. Pakistan.

More information about the gromacs.org_gmx-users mailing list