Restart while runing torsion-angle MD

Yoram Puius puius at aecom.yu.edu
Thu Jun 12 16:04:35 EST 1997


Zhi Chen wrote:
> 
> Dear X-PLOR users,
> 
> Does anyone know if I can write down a restart file while running
> torsion angle molecular dynamics?

What I do in many of my long-running scripts is to periodically
write out the pdb file with an ID saying it is at a certain
temperature.  If the machine crashes at 1500K, you can then
create a new script which reads in the file written at 1500K
and then cool that down to 300K  If you want a sample script to do
that, mail me.

	- Y

-- 
_______________________________________________________________________
Yoram A. Puius                Albert Einstein College of Medicine
5th year M.D.-Ph.D.           Department of Biochemistry
mailto:puius at aecom.yu.edu     1300 Morris Park Avenue, Bronx, NY  10461
        http://www.geocities.com/Athens/Forum/7504
_______________________________________________________________________



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