[gmx-users] (Newbie) Residue SiO2 for solvation?

Jose Borreguero borreguero at gmail.com
Sun Jun 11 01:04:32 CEST 2017


Dear Gromacs users,

I want to encase this mildly hydrated protein
<http://nbviewer.jupyter.org/github/jmborr/confinedBSA/blob/master/simulation/monomer/solvatedBSA/minimize/relax/stripped_system_h0.17.gif>
within an amorphous silica cube, so I thought of using gmx solvate. Thus, I
need a residue for the SiO2 molecule. The OPLS force field includes
non-bonded parameters for SI atom, but no SiO2 "residue".

Has anyone gone through this particular problem? Or can anyone give me some
pointer as to how create a custom residue starting from, say, a PDB file of
the molecule, and then the steps to "merge" this residue with the rest of
the OPLS force-field?

Best.
Jose Borreguero


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