Anna Duncan wrote:

Hi Justin,

Thanks for your speedy response. I've set off the simulation with the checkpoint file rather than the trajectory and energy files and that seems to be going fine now. v4.5.3 g_energy showed the .edr file from the backbone-restrained run to have no Xi-0-Protein term present, although the .edr file from the equilibration run has a term called 'Xi-Protein'


It looks like there may be a bug in the code, related to the nhchainlength parameter. The energy term names are now prefixed not by "Xi-" but "Xi-(chain index)," for which the only value can be zero, as I understand the code in its present form.

I'll look into this a bit more and file a bug report, if necessary.

-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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