[gmx-users] (no subject)

[Naser, Md Abu]

Thanks for your reply.
a) energy minimized well with double precision
How well?
potential energy =-4.something

 b) system net charge = -22.816e
This is wrong, check topology.
Sorry typo -2.816e

c) electrostatic method = cut-off
What cut-off? 20 A




Abu Naser
PhD Student
School Of Life Sciences
Heriot-Watt University
Edinburgh
EH14 4AS 
Email: mn2 at hw.ac.uk
Phone: +44(0)1314518265
Mobile:+44(0)7814877110



-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of David
Sent: Mon 9/19/2005 5:19 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] (no subject)
 
On Mon, 2005-09-19 at 17:06 +0100, Naser, Md Abu wrote:
> Hi All,
> 
> 
> ASSUMTION: Bad starting structure
> 
> PROBLEM: 1-4 interaction longer than.../large velocity of center of
> mass
> 
> FACTS:
> a) energy minimized well with double precision
How well?

> b) system net charge = -22.816e
This is wrong, check topology.

> c) electrostatic method = cut-off
What cut-off?

> 
> TRIED AND FAILED: setting LOGBUFS=0
>                          
> 
> INFORMATION SHOUGHT :
> possible ways to resolve the problem
> 
> With regards,
> Abu Naser
> PhD Student
> School Of Life Sciences
> Heriot-Watt University
> Edinburgh
> EH14 4AS
> Email: mn2 at hw.ac.uk
> Phone: +44(0)1314518265
> Mobile:+44(0)7814877110
> 
> 
> _______________________________________________
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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