From: Alexandre A. Vakhrouchev (makaveli.lcf_at_gmail.com)
Date: Thu Apr 24 2008 - 23:16:04 CDT
Hi!
I'm little bit confused with explanation, given at
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/4125.html
*The timestep in DCD files is already divided by TIMEFACTOR, so converting
it to ps is simply a matter of multiplying by 48.88821.*
Does it also corresponds to TIMESTEP from NAMD log file? For example if
500,000 timesteps have been completed, what real time has passed?
Is it 500,000*1fs? (I used "timestep 1" for calculations). And when I give
external force using TclBC does {0 0 1} vector mean 1kcal/(A*mol) along Oz
axis?
Thank you in advance!
-- Best regards, Dr. Alexander Vakhrushev Institute of Applied Mechanics Dep. of Mech. and Phys.-Chem. of heterogeneous mediums UB of Russian Academy of Sciences 34 T. Baramzinoy St. Izhevsk, Russia 426067
This archive was generated by hypermail 2.1.6 : Thu Jul 03 2008 - 23:18:15 CDT