On 30/11/2011 5:33 PM, Liu, Liang wrote:
While, is it needed to list all the possible interacting (two) atoms
in the energygrp_table option? I have more than 3000 possible two-atom
pairs, corresponding to more than 3000 table_*.xvg files.
Each atomtype probably doesn't need its own energy grou
While, is it needed to list all the possible interacting (two) atoms
in the energygrp_table
option? I have more than 3000 possible two-atom pairs, corresponding to
more than 3000 table_*.xvg files.
On Wed, Nov 30, 2011 at 12:29 AM, Mark Abraham wrote:
> On 30/11/2011 5:25 PM, Liu, Liang wrote:
On 30/11/2011 5:25 PM, Liu, Liang wrote:
The error shows as "An input file contains a line longer than 4095
characters, while the buffer passed to fgets2 has size 4095."
No text table file needs a line this long. We still don't have
information from you, but I expect you have a malformed file.
The error shows as "An input file contains a line longer than 4095
characters, while the buffer passed to fgets2 has size 4095."
On Wed, Nov 30, 2011 at 12:22 AM, Mark Abraham wrote:
> On 30/11/2011 5:09 PM, Liu, Liang wrote:
>
> Dear all,
>
> I am trying to use tabulated potentials in my simul
On 30/11/2011 5:09 PM, Liu, Liang wrote:
Dear all,
I am trying to use tabulated potentials in my simulation. However,
there is a limit on energygrp_table and the grompp reports error.
What error?
The interaction happens between any two of atoms, and their might be
more than 3000 possible co
Dear all,
I am trying to use tabulated potentials in my simulation. However, there is
a limit on energygrp_table and the grompp reports error.
The interaction happens between any two of atoms, and their might be more
than 3000 possible couples.
What should I do to remove the limit? Thanks.
--
Be
Thanks for your suggestions,
I have gone for the solution where I change the type of group numbers
from uchars to unsigned short.
It seems however that this solution is not very elegant:
I fail to understand the logic of limiting the number of groups in the
energygrp_table field to 254. Indeed t
From: "Adrien Leygue" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users
To: gmx-users@gromacs.org
Subject: [gmx-users] limit on energygrp_table
Date: Tue, 9 Oct 2007 18:13:21 +0300
Dear Gromacs users (and developpers)
I need to use a force field, derive
Dear Gromacs users (and developpers)
I need to use a force field, derived from ab initio methods, for which
the non-bonded interactions between the different atom types is a
modified 3-parameters LJ potential.
As this kind of potential is not implemented within Gromacs I am using
fully tabulated
9 matches
Mail list logo
