[gmx-users] Limit on energygrp_table

[Mark Abraham]

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 group. I'm busy and 
am going to stop making guesses based on incomplete descriptions of what 
you are trying to do and how you are doing it. :-)

Mark

>
>
> On Wed, Nov 30, 2011 at 12:29 AM, Mark Abraham 
> <Mark.Abraham at anu.edu.au <mailto:Mark.Abraham at anu.edu.au>> 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.
>
>     Mark
>
>
>>
>>     On Wed, Nov 30, 2011 at 12:22 AM, Mark Abraham
>>     <Mark.Abraham at anu.edu.au <mailto:Mark.Abraham at anu.edu.au>> wrote:
>>
>>         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 couples.
>>>         What should I do to remove the limit? Thanks.
>>
>>         We don't know what limit you are observing.
>>
>>         Mark
>>
>>         --
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>>
>>
>>
>>     -- 
>>     Best,
>>     Liang Liu
>>
>>
>
>
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> -- 
> Best,
> Liang Liu
>
>

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