Re: ABF Restart

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Fri Mar 18 2011 - 04:08:34 CDT

Hi Maiti,

Most of the time, the two files will be the same (if the job completes
normally), but the most robust way is to use the restart file.

Best,
Jerome

On 18 March 2011 03:46, Buddhadev Maiti <chebm_at_langate.gsu.edu> wrote:
> Dear NAMD Users,
> For ABF restart, I added the following lines in input file. Could you please suggest me whether is it correct or not, it will be great help for me. prod1 and pord2 are old and new run. Distance.in is the ABF defined parameter file. From old run, which file do I need to add among the  prod1.colvars.state and prod1-restart.colvars.state files in colvarsInput. Basically two files are same. Do I need to add more files or not.
> Have a nice day,
> Thanks,
> Maiti
>
> set runnew           prod2
> set runold           prod1
> bincoordinates     ./${runold}-restart.coor
> binvelocities      ./${runold}-restart.vel
> extendedSystem     ./${runold}-restart.xsc
> colvars on
> colvarsInput ./${runold}.colvars.state
> colvarsConfig Distance.in
>
>
>

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