Shyno Mathew wrote:
Hello,
Thank you very much for your replies Mark and Justin.
with -deffnm option I can see all the data are written to my previous files.
one final question related to this topic:
tpbconv -s previous.tpr -extend timetoextendby -o next.tpr
Is the 'timetoextendby' the actual time or 'nsteps'? For example in the
.mdp file I have the time step as 0.002 and I want to extend the
simulation by 50 ns.
so should I put timetoextendby as '50000000' or '25000000'?
Neither - 50 ns is 50000 ps, not 50000000 ;)
From tpbconv -h you will see:
-extend real 0 Extend runtime by this amount (ps)
Alternatively, one can use -nsteps, which changes the *total* number of steps
(not just adding on to the end).
-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
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