Hi, I am not a fan of especially switching the potential, as that produces artifacts. Shifting is less harmful, but unnecessary in nearly all cases. But I do realize some force fields require this (although you can probably find a cut-off setting at which results would be very similar). Another reason for not implementing everything right away, is that it would increase the number of CPU and GPU kernels by a factor 3.
What type(s) of LJ cut-off treatments would you consider most important? I know that CHARMM uses a switch function and Martini uses shift. Cheers, Berk ---------------------------------------- > From: jesoren...@ucsd.edu > Date: Thu, 24 Jan 2013 12:43:30 -0800 > To: gmx-users@gromacs.org > Subject: [gmx-users] switching and shifting in GMX 4.6 on GPUs > > Dear GMX developers, > > Thanks so much for the GMX 4.6 release. Testing on GPUs has shown impressive > speed-ups. > > I have a question however, regarding the missing "switching and shifting" for > non-bonded interactions. > I looked at the developer zone website and saw this comment below: > > http://www.gromacs.org/Developer_Zone/Roadmap/GROMACS_4.6 > * Features currently not supported by the new GPU and SSE kernels: > ** Switch and shift interactions (but those are not important, as there is an > exact cut-off) > > While the statement maybe true that they are not "important", some force > fields are very particular about the use of switching and shifting, as it is > integral to the FF development. > So to my question, is there a timeframe for these features being implemented? > > I realized things like this take time, so I am merely asking out of curiosity. > > Best regards, > Jesper > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
