[gmx-users] errors with charmm36 ?

hubert santuz hubert.santuz at gmail.com
Tue Jan 14 16:59:05 CET 2014

I use this charmm36 
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 ;)


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

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