Re: firsttimestep question

From: Chris Harrison (charris5_at_gmail.com)
Date: Mon Oct 06 2008 - 07:32:25 CDT

Dong Xu,

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?

-Chris

On Mon, Oct 6, 2008 at 12:00 AM, Dong Xu <d1xu_at_ucsd.edu> wrote:

> Hi,
>
> 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,
>
> -DX
>
>

-- 
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

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