Elio Cino wrote:
Hello. Just writing to say that I tested the implicit solvent in 4.5
beta2. I used CHARMM27 w/ CMAP for a protein dimer simulation. Found
mdrun/mdrun_mpi was stable in serial and parallel with 1fs timestep, 2fs
caused eventual lincs errors. Let me know if you would like more details
of the testing. Thanks for the new release.
Posting a complete .mdp file is probably appropriate. There are a whole host of
factors that can influence system stability aside from just the time step. At
least for completeness' sake, your other settings would be useful.
-Justin
Elio Cino
--
========================================
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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