AMBER Archive (2002)

Subject: Re: Trajectory files

From: David A. Case (case_at_scripps.edu)
Date: Wed Jul 24 2002 - 10:15:55 CDT

On Wed, Jul 24, 2002, Miguel de Federico wrote:
>
> I want to do long molecular dynamics simulations and I'm being limited
> because the trajectory output files generated will probably fill my hard
> disk. Is there any option for saving less information? I would like to
> save about 1 structure each picosecond, instead of ten. Is this
> possible?

The ntwx parameter determines how often the coordinates are dumped to the
trajectory file; the ntwprt parameter can be used to save only the solute
atoms (if you are not interested in what the waters are doing.)

..good luck...dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================