[gmx-users] Fwd: H2SO4 (H2PO4-) force field
felipe.merino at mpi-dortmund.mpg.de
Wed Jun 6 11:00:54 CEST 2018
I've tried to generate parameters for H2PO4 for Charmm in
https://cgenff.paramchem.org/ and the results were pretty OK (at least
in terms of penalties).
On 06/06/18 10:22, Ondrej Kroutil wrote:
> Hi gromacs user,
> I have a favour to ask you.
> Does anybody have working model of sulfuric acid and/or H2PO4- (exactly
> these species with two OH groups)? I have tried to prepared one according
> to various articles:
> loukonen2010 - Enhancing effect of dimethylamine in sulfuric acid
> nucleation in the presence of water – a computational study
> canales2016 - A comparative molecular dynamics study of sulfuric and
> methanesulfonic acids
> ding2003 - Reliable potential for small sulfuric acid–water clusters
> margreitter2017 - Update on phosphate and charged post‐translationally
> modified amino acid parameters in the GROMOS force field -- dihedrals from
> this study were used with Loukonen params.
> but very often these models were unstable (or I should say my
> implementations of these models were unstable) and after several
> nanoseconds I got LINCS warning followed by a collapse of the oxoacid
> structure and forced end of the simulation. I attach my implementation of
> mentioned models and mdp file I use to run this simulations.
> I bet the problem is connected to dihedrals O-P(S)-O-H but I'm not hundred
> percent sure.
> I'll be glad for every .itp file you can offer me.
> Thank a lot and have a nice day.
> Ondřej Kroutil
> Ondřej Kroutil
> ,, Faculty of Science
> ----"))' University of South Bohemia
> OOO Branisovska 1760, Ceske Budejovice, 370 05
> OOO The Czech Republic
> | OO E-mail: okroutil at gmail.com
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