[gmx-developers] force field reorganization

[Anton Feenstra]

Berk Hess wrote:
> Anton Feenstra wrote:
>> Sounds very good!
>>
>> Mark Abraham wrote:
>>> Good idea.
>>>
>> [...]
>>> Should grompp and pdb2gmx have a verbose mode that is able to report
>>> which file contributed which piece of data?
>> That sounds like a good addition (if Berk didn't put it in already).
>>
> All Gromacs programs, including grompp and pdb2gmx already print which
> library files they read.
> Printing which residue topology is taken from which file is not practical,
> since this could result in thousands of messages.
> It would be possible to print from which files information is taken, but
> that is a lot of work.
> I hope the file opening and rtp entry replacement messages are sufficient.

Perhaps it can be turned around by 'fingerprinting' the contents from 
the different files, so that in the (pdb2gmx) output file you could add 
comment lines that tell you from which file the parts came? (Sounds like 
that too could be quite a bit of work...)


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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