[email protected] wrote:
Hi,
I am trying to extend my simulation time from 100ns -> 300ns. So I
used the command :
tpbconv -s old.tpr -extend 100000 -o new.tpr
but I got this:
Extending remaining runtime of by 200000 ps (now 149999992 steps)
Writing statusfile with starting step 0 and length 149999992
steps...
time 0.000 and length 300000.000 ps
So this means, basically the simulation is starting all over again and
now it will run for 300ns? Is there a way I can specify what step to run
from?
The .tpr file will always specify the entire length of the run. The point from
which the simulation starts is contained in the checkpoint file. Please see here:
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
-Justin
Thanks
-Nisha P
--
========================================
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
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
