[gmx-developers] Atom names in GMX
alexxy at omrb.pnpi.spb.ru
Wed May 6 22:53:24 CEST 2015
Mark Abraham писал 06-05-2015 23:28:
> 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
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
new: C Os 1 0.1323 376812
PS same for rtp block names (glycam for example have ~2700 blocks)
> 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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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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