[gmx-developers] Atom names in GMX

[Alexey Shvetsov]

Mark Abraham писал 06-05-2015 23:56:
> Hi,
> 
> OK that could well be right :-( Looks like a job for sed, then! (for
> now)

Or making them case sensetive (if current behavior wasnt done for some 
purpose)

> 
> Mark
> 
> On Wed, May 6, 2015 at 10:53 PM Alexey Shvetsov
> <alexxy at omrb.pnpi.spb.ru> wrote:
> 
>> Hi!
>> 
>> Mark Abraham писал 06-05-2015 23:28:
>>> Hi,
>>> 
>>> Some things might be, I seem to recall. But there's lots of
>> different
>>> kinds of fields, so best would be to try it out. If it can't be
>>> matched...
>> 
>> It seems to be case insensetive = As well as for rtp block names.
>> 
>> From amber99sb+glycam additions (whic mostly uses atom names like
>> this
>> Os Oh etc)
>> 
>> C OS 1 0.1323 376560.0 ; new99
>> C Os 1 0.1323 376812 ; Parm99
>> 
>> grompp thinks that there are redefined params
>> 
>> WARNING 1 [file ffbonded.itp, line 120]:
>> Overriding Bond parameters.
>> 
>> old: 0.1323 376560
>> 0.1323
>> 376560
>> new: C Os 1 0.1323 376812
>> 
>> PS same for rtp block names (glycam for example have ~2700 blocks)
>> 
>>> 
>>> Mark
>>> 
>>> On Wed, May 6, 2015 at 10:21 PM Alexey Shvetsov
>>> <alexxy at omrb.pnpi.spb.ru> wrote:
>>> 
>>>> Hi all!
>>>> 
>>>> Are atomnames in forcefields case sensetive?
>>>> 
>>>> --
>>>> Best Regards,
>>>> Alexey 'Alexxy' Shvetsov, PhD
>>>> Department of Molecular and Radiation Biophysics
>>>> FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov
>> Institute,
>>>> Leningrad region, Gatchina, Russia
>>>> mailto:alexxyum at gmail.com
>>>> mailto:alexxy at omrb.pnpi.spb.ru
>>>> --
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>> --
>> Best Regards,
>> Alexey 'Alexxy' Shvetsov, PhD
>> Department of Molecular and Radiation Biophysics
>> FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
>> Leningrad region, Gatchina, Russia
>> mailto:alexxyum at gmail.com
>> mailto:alexxy at omrb.pnpi.spb.ru
> 
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-- 
Best Regards,
Alexey 'Alexxy' Shvetsov, PhD
Department of Molecular and Radiation Biophysics
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
Leningrad region, Gatchina, Russia
mailto:alexxyum at gmail.com
mailto:alexxy at omrb.pnpi.spb.ru