[gmx-users] GROMOS FF conversion
András Ferenc WACHA
wacha.andras at ttk.mta.hu
Thu Jun 27 08:28:29 CEST 2019
thank you for your reply. I was aware of the Vienna-PTM project, but
they supply neither several sugar molecules, nor beta-amino acids. I
have also found a conversion script in the user contributions
but it only converts topologies built with GROMOS, not the entire force
On 24/06/2019 15:33, Piggot T. wrote:
> I've not used this myself, but you can get them from:
> IIRC there are also conversion scripts on the GROMACS website too (in the user contributions).
> On 24/06/2019 13:55, András Ferenc WACHA wrote:
> Dear List,
> I would like to use the 54a8 version of the GROMOS FF with GROMACS. I
> have seen that version 54a7 is already supplied "out of the box". Before
> starting to develop a conversion script, I would like to ask if anyone
> has information on how the previous versions were converted, and if
> there already exists a validated mechanism. Googling on the topic did
> not help me much.
> Kind regards,
> Dr Thomas Piggot
> Visiting Fellow
> University of Southampton, UK.
András Ferenc Wacha, PhD
research fellow, CREDO instrument responsible
Biological Nanochemistry Research Group
Institute of Materials and Environmental Chemistry
Research Centre for Natural Sciences
Hungarian Academy of Sciences (RCNS HAS)
Magyar tudósok körútja 2.
H-1117 Budapest, Hungary
CREDO SAXS instrument: http://credo.ttk.mta.hu
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