[gmx-users] Re: gmx-users Digest, Vol 13, Issue 28

[Alessandra Villa]

Hi Maik

  The most of parameters of 45a4 force field should be include in
53a5 53a6 force field ( a4 comes before a5 and a6 versions).
BUT I notice reading quickly the article of Soares that
some parameter were different in the torsions.

You can check the the difference with 53a5 and 53a6:
in the case of bond parameter you should add one or two torsions
in the non-bonded, the charge should be ok.

Do you know which LJ parameter they use?

Regards

Alessandra

Ps 53a5 and 53a6 are on the web page


>>
>>> Hi
>>>
>>> Is anyone able to tell me, when the new 45A4 FF (soares et. al. 2005)
>>> will be available for GROMACS?
>>
>>