From: Chris Harrison (charris5_at_gmail.com)
Date: Mon Oct 06 2008 - 07:32:25 CDT
It is not entirely clear what you mean by "calculate the correct timestep
later by adding the last time step of the previous run." Can you provide an
example of what you want to do?
On Mon, Oct 6, 2008 at 12:00 AM, Dong Xu <d1xu_at_ucsd.edu> wrote:
> When a namd free equilibration job is resumed, we usually change
> firsttimestep to the last time step of a previous run.
> My question is: is it ok setting it to 1 and calculate the correct
> timestep later by adding the last time step of the previous run?
> Setting firsttimestep shouldn't affect any other physical parameters
> of the simulation such as energies etc. Correct?
> Thanks a lot in advance,
-- Chris Harrison, Ph.D. Theoretical and Computational Biophysics Group NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801 char_at_ks.uiuc.edu Voice: 217-244-1733 http://www.ks.uiuc.edu/~char Fax: 217-244-6078
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:48:24 CST