Stéphane Téletchéa wrote:
BON Michael a écrit :
Hi,
Sorry fot no answering accurately.
Here is new insight for understanding my problem.
In fact, even simulations of pure water (tip4p and tip4p_ew) don't work !
And those simulations crash with a strange periodic pattern : still
using g_msd, I
BON Michael wrote:
Hi,
Sorry fot no answering accurately.
Here is new insight for understanding my problem.
In fact, even simulations of pure water (tip4p and tip4p_ew) don't work !
And those simulations crash with a strange periodic pattern : still using
g_msd, I observe
on the msd plot sudde
BON Michael a écrit :
Hi,
Sorry fot no answering accurately.
Here is new insight for understanding my problem.
In fact, even simulations of pure water (tip4p and tip4p_ew) don't work !
And those simulations crash with a strange periodic pattern : still using
g_msd, I observe
on the msd plot su
hael Bon
Message: 2
Date: Sat, 18 Aug 2007 12:34:02 +1000
From: Mark Abraham <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] Re : long-term drift and crash
To: Discussion list for GROMACS users
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
BON
BON Michael wrote:
The same bugs occurs during the NPT equilibration stage that I did after the
energy minimization (with l-bgfs, till convergence), the average pressure being
now -0.5 bar (over the 200 ps the simulation ran before it crashed).
Still the same things : everything I plot with g_e
msd plot
oscillates more and more, I see nothing special on the last configuration just
before the crash).
This really puzzles me.
Thanks for your help.
Michaël Bon
Message: 4
Date: Wed, 15 Aug 2007 14:58:54 +1000
From: Mark Abraham <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] RE : lon
BON Michael wrote:
Hi and thanks,
The pressure is stable, the mean value is -280 bar, which sounds normal, and it
is isotropic (Pres-XX = Pres-YY = Pres-ZZ = -280 bar)
That value doesn't sound too normal to me, depending on the size of the
fluctuations and the length of time over which you'v
Hi and thanks,
The pressure is stable, the mean value is -280 bar, which sounds normal, and it
is isotropic (Pres-XX = Pres-YY = Pres-ZZ = -280 bar)
I also tried with no constraint (I forgot to mention it in my previous mail)
but it didn't solve anything.
I did a proper energy minimization, th
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