Re: [gmx-users] Implementation of SHAKE
Hi Mark, There was something in the matrix calculations that was not totally clear to me. That is why I started to think in a different approach. Now everything is fine. Thank you very much, Mario Fernández-Pendás El 23/10/2014 01:15, Mark Abraham mark.j.abra...@gmail.com escribió: Hi, No, it's the original, as cited in the manual. Mark On Wed, Oct 22, 2014 at 6:06 PM, Mario Fernández Pendás mariof...@gmail.com wrote: Dear all, Am I right if I say that the SHAKE algorithm is implemented in GROMACS following the ideas presented in A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations by Kräutler,van Gunsteren and Hünenberger? http://onlinelibrary.wiley.com/doi/10.1002/1096-987X%2820010415%2922:5%3C501::AID-JCC1021%3E3.0.CO;2-V/abstract Thank you very much. Cheers, Mario Fernández-Pendás -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] Implementation of SHAKE
Dear all, Am I right if I say that the SHAKE algorithm is implemented in GROMACS following the ideas presented in A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations by Kräutler,van Gunsteren and Hünenberger? http://onlinelibrary.wiley.com/doi/10.1002/1096-987X%2820010415%2922:5%3C501::AID-JCC1021%3E3.0.CO;2-V/abstract Thank you very much. Cheers, Mario Fernández-Pendás -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Implementation of SHAKE
Hi, No, it's the original, as cited in the manual. Mark On Wed, Oct 22, 2014 at 6:06 PM, Mario Fernández Pendás mariof...@gmail.com wrote: Dear all, Am I right if I say that the SHAKE algorithm is implemented in GROMACS following the ideas presented in A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations by Kräutler,van Gunsteren and Hünenberger? http://onlinelibrary.wiley.com/doi/10.1002/1096-987X%2820010415%2922:5%3C501::AID-JCC1021%3E3.0.CO;2-V/abstract Thank you very much. Cheers, Mario Fernández-Pendás -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
