[gmx-users] new beta release - gromacs-4.5-beta2

Justin A. Lemkul jalemkul at vt.edu
Wed Aug 4 01:59:50 CEST 2010

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.


> Elio Cino


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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