le to give the warning it gave you.
Berk
Date: Fri, 9 Oct 2009 13:17:45 +0200
From: albita...@virgilio.it
To: gmx-users@gromacs.org
Subject: R: RE: R: RE: R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated
potential - Problem
I asked your help since my tabulated potential reports i
quot;Discussion list for GROMACS users"
Ogg: RE: R: RE: R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated
potential - Problem
-->
Hi,
I ran your system and mdrun prints a VERY clear warning to stderr and to md.log:
WARNING: For the 999 non-zero entries for table 0 in table_
.
Anyhow I think the problem should be solved now.
Berk
Date: Thu, 8 Oct 2009 15:58:41 +0200
From: albita...@virgilio.it
To: gmx-users@gromacs.org
Subject: R: RE: R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated
potential - Problem
Hi Berk,
the potential I used comes indeed from Boltzmann
-2009 9.12 AM
A: "Discussion list for GROMACS users"
Ogg: RE: R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential -
Problem
-->
Hi,
The required spacing is basically only related with the second derivative of
the potential
and the accuracy you want. In &qu
Hi,
The required spacing is basically only related with the second derivative of
the potential
and the accuracy you want. In "standard" cases, your spacing of 0.001 nm should
be enough.
But if your potential comes from some numerical inversion procedure, your
potential could
be very noisy, whi
Berk Hess wrote:
> Date: Fri, 2 Oct 2009 06:10:37 +1000
> From: mark.abra...@anu.edu.au
> To: gmx-users@gromacs.org
> Subject: Re: R: RE: R: RE: R: RE: R: RE: R: RE: R: Re: R:[gmx-users]
Tabulated potential - Problem
>
> Berk Hess wrote:
> > Ah, I thought t
> Date: Fri, 2 Oct 2009 06:10:37 +1000
> From: mark.abra...@anu.edu.au
> To: gmx-users@gromacs.org
> Subject: Re: R: RE: R: RE: R: RE: R: RE: R: RE: R: Re: R:[gmx-users]
> Tabulated potential - Problem
>
> Berk Hess wrote:
> > Ah, I thought the sen
en the need for this
effort. On the manual I interpreted that "should be" as a "it's better
but not required".
Probably it's better to add a message to warn that it is required.
Thank you very much for your help
AM
Messaggio originale
Da: g...@hotmail.c
er but not required".
Probably it's better to add a message to warn that it is required.
Thank you very much for your help
AM
Messaggio originale
Da: g...@hotmail.com
Data: 1-ott-2009 2.56 PM
A: , "Discussion list for GROMACS
users"
Ogg: RE: R: RE: R: RE: R: RE:
16:48:01 +0200
From: albita...@virgilio.it
To: g...@hotmail.com
Subject: R: RE: R: RE: R: RE: R: RE: R: Re: R:[gmx-users] Tabulated potential
- Problem
Sure!
Thank you!
Messaggio originale
Da: g...@hotmail.com
Data: 1-ott-2009 2.36 PM
A: , "Discussion list for GROMACS
users&
Could you mail me your table file?
Berk
Date: Thu, 1 Oct 2009 16:29:43 +0200
From: albita...@virgilio.it
To: g...@hotmail.com
Subject: R: RE: R: RE: R: RE: R: Re: R:[gmx-users] Tabulated potential -
Problem
Hi Berk,
I tried such a test on only one bond (already at its equilibrium value) and I
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