Justin,thanks!
1) For example for the situation presented in manual for 2 groups with 3 and 4 points the time enty should be annealing_time = 0 3 6 0 2 4 6 from this I've understood that 0 value is the start of timer for each group and subsequent values are the actual time in the ps, havennt it ? For example I'd like to perform nvt simulation ( with overal time 100ps) for three different groups in 5 equal steps. So does annealing options must be annealing = single single single annealing_npoints = 5 5 5 annealing_time = 0 25 50 75 100 0 25 50 75 100 0 25 50 75 100 annealing_temp = 300 310 320 330 340 350 300 310 320 330 340 350 300 310 320 330 340 350 # this means that for each group temperature increase on 10K on each step and there are 5 steps for each grou ( equal to npoints) Does this ecxample correct or there are some connection between that values for diffent groups ? 2) How I can couple this annealing options with the *gen_temp* values wich as I understood must also differs on the each step ? OR should I use some averaged gen_temp? James 4 апреля 2012 г. 16:05 пользователь Justin A. Lemkul <[email protected]>написал: > > > It can be done in one .mdp file with the simulated annealing feature. > > > Finally what exactly is tau_t time constant? >> >> > See manual section 3.4.8. > > -Justin > > -- > ==============================**========== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> >
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