Erik, thanks for the quick and clear answer! Of course I should have known in advance that you guys have thought of everything, and even implemented separate loops for every single type of interaction that can come into play. ;-)
Greetings, Jeroen >Date: Wed, 15 Aug 2007 20:49:46 +0200 >From: Erik Lindahl <[EMAIL PROTECTED]> >Subject: Re: [gmx-users] how to build up fixed connections? how to > simulate no electrostatics? >To: Discussion list for GROMACS users <gmx-users@gromacs.org> >Message-ID: <[EMAIL PROTECTED]> >Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > >Hi Jeroen, > >Just set the charges to zero - then the program will automatically >detect it and use LJ-only loops everywhere. > >Cheers, > >Erik > >On Aug 15, 2007, at 8:12 PM, van Bemmelen wrote: > >> Hi all, >> >> As a side note: although I also have some trouble figuring out what >> Nicolas Schmidt is exactly trying to do, I find the question "what >> to do >> to totally switch the electrostatics off?" to be quite intriguing. >> It is >> my understanding that when you simply set rcoulomb=0, this actually >> means an infinite cutoff. This is only of real use with pbc=no when >> simulating in vacuo. >> >> So can it be done in standard GROMACS? Can you set the mdp- >> parameters in >> such a way, that GROMACS simply skips the electrostatics calculation >> altogether, thereby saving valuable computer time in systems without >> charges? Or will GROMACS simply detect that there are no charges >> whatsoever in the system, and automatically skip all the Coulomb >> calculations? Or will GROMACS always calculate the electrostatics, >> even >> if there are no charges present, and simply fill in zeroes for all >> charges throughout the entire calculation? >> >> Just being curious. :-) >> >> Greetings, >> Jeroen _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
