[gmx-users] Double parameters
josip7lovric at gmail.com
Fri Mar 21 15:29:03 CET 2014
Thank you, my system is not water, protein and ions. I have just mention
them for example.
My system is palmitic acid on NaCl surface, with water around. Problem is
that I want use different
set of palmitic acid charges actually for interaction between palmitic
acid-NaCl and palmitic acid-water. I supposed that is not possible but
thank you for confirmation.
2014-03-21 15:05 GMT+01:00 Mark Abraham <mark.j.abraham at gmail.com>:
> No. Your protein parameters will be common to both, and your water-ion
> interactions are defined implicitly by whatever you'd choose for their
> interactions with protein. Moreover, you'd have no reason to suppose the
> combination would work. See
> On Fri, Mar 21, 2014 at 2:44 PM, Josip Lovrić <josip7lovric at gmail.com
> > Hello dear gromacs users,
> > lets say that we have 3 kinds of molecules in our system, for example
> > water, protein and some ions. Is it possible to have one set Force field
> > parameters of protein for protein-water and other for protein-ions
> > interaction.
> > Best Regards,
> > Josip Lovrić
> > --
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