[gmx-users] errors with charmm36 ?

[hubert santuz]

I use this charmm36 
(http://www.gromacs.org/@api/deki/files/184/=charmm36.ff_4.5.4_ref.tgz, 
from Piggot et al, 2012, JCTC) which have slight differences in the 
order and in the name of few atoms compared to the one you used.
So, everything I said concern only this version ;)

Cheers,
Hubert

Le 14/01/2014 16:42, Albert a écrit :
> On 01/14/2014 04:12 PM, Justin Lemkul wrote:
>> The .top is what matters, and your topology showed a clearly 
>> different order of atoms.  Check the correspondence of the output 
>> configuration from pdb2gmx and the .top file.  Inputs and .rtp 
>> entries are irrelevant once pdb2gmx is done working.
>>
>> -Justin
>
> Hi Justin:
>
> Many thanks for your helpful advices. The problem solved now. I some 
> kind of mix the old c36 FF with the new one. I just update it in my 
> system few days ago.
>
> thanks again for sugguestions.
>
> best
> Albert

-- 
Hubert SANTUZ
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