[gmx-developers] Atom names in GMX

[Alexey Shvetsov]

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