[gmx-users] cgnr in top file

[Erik Marklund]

Erik Marklund skrev:
> leila karami skrev:
>> Hi all
>>  
>> how cgnr is determind in *.top file? based on?
>>  
>> Any help will highly appreciated!
>>  
> Depends on the force field. Generally, they're set according to the 
> chargegroups in the original force field, if the force field was 
> parameterized with charge groups, that is.
>
...and gromacs uses the information in the rtp file to do that grouping.

-- 
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Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
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erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/