[gmx-developers] Atom names in ffG53a6.rtp

[Alexey Shvetsov]

Patches for git version
1 to rename atoms in ATP toplology to make it work with *.pdb files out of box
2 add missing hydrogens diffenitions for ffG53a6.hdb

PS this patches can be applyed with git am <pathc name>

2009/7/15 TJ Piggot <t.piggot at bristol.ac.uk>:
> Or you could change the names in the rtp entry and still use the pdb format.
>
> Tom
>
> --On Wednesday, July 15, 2009 21:40:57 +1000 Mark Abraham
> <Mark.Abraham at anu.edu.au> wrote:
>
>> Alexey Shvetsov wrote:
>>>
>>> Hi all!
>>> Seems there is some problem with atom names for some rtp entrys in
>>> ffG53a6.rtp (for example for ATP) because atom names in pdb file
>>> cannot be longer then 4 symbols while ATP rtp entry has some names
>>> which are 5 symbols long
>>> so in this case i cannot create toplogy from PDB file with pdb2gmx.
>>
>> Convert the .pdb file to some other more accommodating format (.gro?)
>> with editconf -f in.pdb -o out.gro, before using it as input to pdb2gmx.
>>
>> Mark
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>
>
>
> ----------------------
> TJ Piggot
> t.piggot at bristol.ac.uk
> University of Bristol, UK.
>
> _______________________________________________
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>



-- 
Alexey 'Alexxy' Shvetsov
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru
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