[gmx-users] Limit on energygrp_table

[Liu, Liang]

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 <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>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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