Hi Jason, is this true for Amber11 too?
*******************************
Mohd Farid Ismail
Graduate Student
Dept. of Chemistry/Biochemistry
University of Oklahoma
Norman 73019
________________________________________
From: Jason Swails [jason.swails.gmail.com]
Sent: Wednesday, January 30, 2013 9:34 AM
To: AMBER Mailing List
Subject: Re: [AMBER] error while running mmpbsa.py in amber12
On Wed, Jan 30, 2013 at 10:27 AM, Alessandro Contini <
alessandro.contini.unimi.it> wrote:
> Thanks for the suggestion, I'm quite lazy in changing my habits but I
> guess this is a good occasion to move to NetCDF format...
>
If it helps, I can bestow the virtues of NetCDF for you:
-- smaller trajectories
-- much faster read/write than ASCII or compressed ASCII (~order of
magnitude)
-- one corrupted frame does not corrupt the whole trajectory
-- full single precision coordinates (ASCII/compressed ascii has much lower
precision)
-- writes much faster with pmemd/pmemd.cuda/sander, making your simulations
go faster (not noticeable really unless ntwx is very small)
Not that I'm biased in any way ;).
Good luck,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 01 2013 - 14:30:03 PST
