[gmx-users] Md continuation with cpt

[Justin A. Lemkul]

Justin A. Lemkul wrote:
> It is possible this is a bug related to nst*out/energy/log being writing 
> every 50000 steps and assuming init_step = 0 (i.e. writing at 100 ps 
> rather than 240 ps, based on your initial settings).  What version of 
> Gromacs is this?

Actually, this wouldn't be considered a bug.  If you're telling grompp that 
you've done 70000 steps previously, the input will then expect that these frames 
exist, and the output is always written every nst*out/energy/log steps.  Thus, 
all intervals of the concatenated trajectory or energy files should have 
consistently spaced frames.  In your case, this is not true.

-Justin

-- 
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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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