Sorry I just press the reply button and unfortunatley goes to you only.
regards,
Rob
Quoting "Justin A. Lemkul" <jalem...@vt.edu>:
I must remind you again that I am not your private tutor. Post all
Gromacs-related questions on the gmx-users list.
tekle...@ualberta.ca wrote:
Dear Justine,
if I want to restart my simulation (gromacs 3.3.3) do I need to
re-define the "init" and " init_step" respectively.For example if I
run my simulation for one nanosecond, is this the correct way to
re-start again for another one second.
My .mdp file
==================================================
; Start time and timestep in ps
tinit = ???
dt = 0.002
nsteps = 500000
; For exact run continuation or redoing part of a run
init_step = ????
=================================================
what do I need to fill these XXX to make sure that I did not lose
informations.
If you want to use grompp, then tinit corresponds to the start time
of the new run, and likewise for init_step (the step that starts the
new period of time).
It's probably far easier to just use tpbconv...
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations#Version_3.3.3_and_Before
-Justin
Thank you Justine.
--
========================================
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
========================================
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