[gmx-users] OPLSAA parameters

[friendli]

Thanks Mark.

Hope the developers can consider to output the parameters into .top file 
explicitly.  That would be helpful for mutation calculations at least, I 
think.




Mark Abraham wrote:
> friendli wrote:
>> Hi Mark,
>>
>> the atom types in .top file is opls_???, but the atom types(or 
>> "name") in [bondtypes] in ffoplsaabon.itp file is C, H, CT, C_3, etc.
>>
>> So we still need to look up ffoplsaanb.itp to link these two "atom 
>> type" (or "name"), right?
>
> OK, whatever... as I said, different force fields have different 
> mechanisms.
>
> Mark
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