Miguel,
Change the value of ntwx in your input file.
ntwx should be the time between snapshots divided by the time step (dt).
If dt=0.002ps and you want one snapshot each picosecond, set
ntwx = 500 (1/0.002)
Laurent
Miguel de Federico wrote:
> Hello,
>
> 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?
>
> Thank you in advance.
>
>
> Miguel.
>
>
From s.j.hughes_at_ic.ac.uk 24 Jul 2002 16:27:53 +0100
Message-id: <1027524473.14137.40.camel.calculus.ch.ic.ac.uk>
Date: 24 Jul 2002 16:27:53 +0100
From: samantha hughes <s.j.hughes_at_ic.ac.uk>
To: AMBER list <amber.heimdal.compchem.ucsf.edu>
Subject: Octane Box (equilibrated)
In-Reply-to: <3D3E994B.7FD2186.qorws1.uab.es>
Hi all,
Before I reinvent the wheel, I am looking for a box of equilibrated
octane solvent, something that I know has been done in CHARMM and I
guess has probably been done by an AMBER user somewhere. Could anyone
provide me with an equilibrated octane box ?
Much obliged,
Samantha
----------------------------------------------------------
Samantha Hughes, PhD
Department of Chemistry
Imperial College of Science, Technology and Medicine
Exhibition Road
London SW7 2AY
----------------------------------------------------------
Received on Wed Jul 24 2002 - 08:26:36 PDT
