[gmx-users] Multiple parameter entries in itp with the same name

[Mark Abraham]

On Sat, Aug 2, 2014 at 4:03 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 8/2/14, 3:42 PM, Andrew DeYoung wrote:
>
>> Hi,
>>
>> If I have a force field parameter file (for example, ffnonbonded.itp) with
>> multiple entries with the same name (for example, multiple [ atomtypes ]
>> entries with the name "CA"), which one is used by grompp: the first one or
>> the last one?
>>
>>
> The last.
>
>
>  My guess is that the last one listed is used, but I guess I can do a
>> gmxdump
>> of the .tpr file to find out for sure.
>>
>>
> gmxdump is always the way to go in such cases.  grompp should also
> complain loudly that atom types are being overridden with the new and old
> parameters printed.
>

Or use gmxcheck to take the diff of the two .tpr files

Mark

-Justin
>
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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