AMBER Archive (2001)

Subject: Re: sander_classic no mdcrd

From: Christoph Sotriffer (sotriffer_at_mailer.uni-marburg.de)
Date: Fri Jun 01 2001 - 08:53:27 CDT

Hi Daniel,

set NTWXM = 0 and it should work. There has been a change in the
meaning of this variable, as described in the manual updates:
http://www.amber.ucsf.edu/amber/doc6/manual_updates.html

Hope this helps.
Christoph

Daniel Flint wrote:
>
> hello,
>
> I am wanting to do a production run without PME so am using
> sander_classic of AMBER6. Unfortunately no coordinates are being printed
> to the mdcrd file. The mdcrd file is created at the start but never has
> anything written to it. Coordinates and velocities are written to the
> restrt file as normal. I have never had this problem obtaining an mdcrd
> with "sander" and PME.
> The problem seems to be platform independent as the same thing happens
> on our SGs and our Linux PCs
> I am using a truncated octohedron of 4000 waters surrounding a 16-mer
> peptide. mdin=
>
> Production : sander_classic
> &cntrl
> imin=0,
> ntx=7, irest=1,
> ntpr=100, ntwr=100, ntwx=100,
> nsnb=25, cut=12, cut2nd=14, scee=1.2,
> ntb=1,
> nstlim=500000,
> ntt=5, tempi=297.0, temp0=297.0, tautp=1.0,
> ntf=2, ntc=2,
> dt=0.002,
> &end
>
> I would be very grateful if you could shed any light on this problem.
>
> Thanks,
>
> Daniel Flint
>
> The University of Birmingham
> Edgbaston
> Birmingham
> West Midlands
> UK 

-- 
****************************************** 
Dr. Christoph Sotriffer 
Department of Pharmaceutical Chemistry 
Philipps-University Marburg 
Marbacher Weg 6, D-35032 Marburg, Germany 
phone: ++49/6421/2825822 
fax:   ++49/6421/2828994 
email: sotriffer_at_mailer.uni-marburg.de 
******************************************