[gmx-users] amber force field ff12SB and ff14SB for gromacs uploaded

Alexey Shvetsov alexxy at omrb.pnpi.spb.ru
Tue Dec 15 05:42:15 CET 2015


Thank you forforcefield conversion! But how you checked that all 
energies are same?

PS problems with different ions can be simply fixed with set of defines
PPS also seems like forcefield.doc in ff directory are wrong. It states 
that it is still amber99sb forcefield

Man Hoang Viet писал 14-12-2015 06:56:
> Dear gromacs users,
> The amber force fields, ff12SB abd ff14SB, for gromacs were uploaded. 
> From
> my side, I may confirm the accuracy of my converting for every atoms,
> bonds, angels, impropers and diherals parameters, but it will be much
> better if some ones can double check it (I will provide my codes, 
> strategy
> and explanation of the converting for gromacs users who really want to 
> do
> the checking work). Please note that the parameters of ions (such as 
> Na+,
> Mg+ ...) will be differences in the different water models. Here, the 
> ion
> parameters are for TIP3P water model. Therefore you will need edit ion
> parameters if you wan to use ions in other water models.
> Yours sincerely,
> Viet Man
> Postdoctoral Research Associate,
> Physics Department, NCSU

Best Regards,
Alexey 'Alexxy' Shvetsov, PhD
Department of Molecular and Radiation Biophysics
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
Leningrad region, Gatchina, Russia
mailto:alexxyum at gmail.com
mailto:alexxy at omrb.pnpi.spb.ru

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