[gmx-users] Md continuation with cpt

Justin A. Lemkul jalemkul at vt.edu
Wed Apr 27 17:21:19 CEST 2011

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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