On Fri, 2006-07-07 at 09:02 +1000, Dallas B. Warren wrote: > > My system exploded very soon after mdrun. So I outputted the > > log file every step. I found the initial temperature is about > > 800 K even though I set ref_T = 300. Why does this happen? > > What temperature did you specify when generating velocities with grompp? > Or if this is a continuation from another run, what was the temperature > at the end of that trajectory? > This is the first run, so I set
gen_vel = yes gen_temp = 300 tau_t = 0.1 0.1 ref_t = 300 300 > Catch ya, > > Dr. Dallas Warren > Lecturer > Department of Pharmaceutical Biology and Pharmacology > Victorian College of Pharmacy, Monash University > 381 Royal Parade, Parkville VIC 3010 > [EMAIL PROTECTED] > +61 3 9903 9524 > --------------------------------- > When the only tool you own is a hammer, every problem begins to resemble > a nail. > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > 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/mailing_lists/users.php _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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/mailing_lists/users.php
