[gmx-users] simulated annealing mdp

Hi Gromacs Friends, I planed to do simulated annealing... My protocol is as follow ( forcefield G96 53a6 spc water model) 1. nvt at 310 k for 100 ps 2. Sa (mdp is posted below ) 3. NPT at 310 k for 100 ps Is it right ?? Please suggest me improvements... Sa mdp file title= gromacs

Re: [gmx-users] simulated annealing mdp

On 6/12/12 3:39 AM, rama david wrote: Hi Gromacs Friends, I planed to do simulated annealing... My protocol is as follow ( forcefield G96 53a6 spc water model) 1. nvt at 310 k for 100 ps 2. Sa (mdp is posted below ) 3. NPT at 310 k for 100 ps Is it right ?? There are two levels of

Re: [gmx-users] simulated annealing mdp

THANK YOU Justin, -- gmx-users mailing listgmx-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

Re: [gmx-users] simulated annealing mdp

On Tue, Jun 12, 2012 at 4:42 PM, rama david ramadavidgr...@gmail.comwrote: THANK YOU Justin, -- gmx-users mailing listgmx-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

Re: [gmx-users] simulated annealing mdp

On 6/12/12 8:20 AM, Lord RaviRaj .. wrote: On Tue, Jun 12, 2012 at 4:42 PM, rama david ramadavidgr...@gmail.com mailto:ramadavidgr...@gmail.com wrote: THANK YOU Justin, -- gmx-users mailing list gmx-users@gromacs.org mailto:gmx-users@gromacs.org

Re: [gmx-users] simulated annealing mdp

Hello Justin and Ravi, Lets explain me Why I did simulated anealing?? .. I synthesise peptide and I have experimental data for its self assembly, I just want to reproduced these data. I arranged the 32 protein in axis to petide fibre, in antiparrallel Beta sheet structure. I dont have

Re: [gmx-users] simulated annealing mdp

On 6/12/12 9:09 AM, rama david wrote: Hello Justin and Ravi, Lets explain me Why I did simulated anealing?? .. I synthesise peptide and I have experimental data for its self assembly, I just want to reproduced these data. I arranged the 32 protein in axis to petide fibre, in

Re: [gmx-users] simulated annealing mdp

Thank you for reply -- gmx-users mailing listgmx-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