Hi, I suggest you to visit the plumed webpage and ask to the mailing list.
http://www.plumed-code.org/ best and Andrea Spitaleri PhD Dulbecco Telethon Institute Center of Genomics, BioInformatics and BioStatistics Basilica San Raffaele, 3P 34R Via Olgettina 58 20132 Milano (Italy) http://sites.google.com/site/andreaspitaleri/ www.biomolnmr.org Tel: 0039-0226434348 Fax: 0039-0226434153 ________________________________________ Da: [email protected] [[email protected]] per conto di James Starlight [[email protected]] Inviato: venerdì 21 dicembre 2012 21.09 A: Discussion list for GROMACS users Oggetto: [gmx-users] Metadynamics with Esential Dynamics Sampling Dear Gromacs Users! Recently I've found algorithm for calculation of the free-energy along essential subspaces proposed by Spiwok. I wounder to know more about technical details of that algorithm. Earlier I've used Essential Dynamics sampling for simulation of membrane receptors. In that case I've created run edi files as well as run my simulations with Gromacs 4.5.5 on 100 nodes cluster. Has your algorithm compatibility with that Gromacs version ? Must I patch gromacs run files on both work-station ( where system preparation as well as generation of edi files are performed) as well as on cluster (where calculation via md_run) are performed ? Also I've found another possibility of using metadynamics in GROMACS ( e.g PLUMED). Have anybody try to use it? Did it compatible with the EDS ? Thanks for help, James -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
