Re: Could I do the equilibration again with the same dcd file obtained?

From: Schreiner Eduard (eschrein_at_ks.uiuc.edu)
Date: Thu Oct 30 2008 - 21:42:54 CDT

short answer: no

longer answer:
even if you had the restart files and the correct seed,
due to thermostats, barostats parallel computing etc., you
will not be able to reproduce exactly the same trajectory.
I think this data is lost.

eddi

On Oct 30, 2008, at 8:40 PM, wayj86 wayj86 wrote:

> Hi,all,
>
> I did an equilibration for 3ns and another 2ns.But I deleted the
> dcd file of the 3ns uncarefully and I wanted to do the
> equilibration again to make it.Unfortunately I did the
> equilibration on the cluster and so just setting the random number
> seems doesn't work.So is there any other advice?
>
> P.S.
> I only delete the dcd file.The dcv,xsc,xst,coor and vel file still
> exist.Can I extract any information from them to redo my
> equilibration?
>
> --
> The future is now!

=====================================================
Eduard Schreiner
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
Phone: 217-244-4361
Fax: 217-244-6078
http://www.ks.uiuc.edu/~eschrein/
=============================================

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:48:33 CST