Hello Tyler,
Thank you for clarifying my inquiry.
On Tue, Jan 18, 2022 at 3:06 AM tluchko <tluchko.protonmail.com> wrote:
> Hi Alexis,
>
> The water-molecule_A LJ parameters are created using Lorentz-Berthelot
> rules:
> https://en.wikipedia.org/wiki/Combining_rules#Lorentz-Berthelot_rules
>
> So, the water LJ parameters should remain unchanged (just use the MDL file
> from $AMBERHOME/dat/rism1d/mdl/). For molecule_A use the LJ parameters
> determined by your forcefield (remembering that LJSIGMA is r_min/2 in this
> case).
>
> At this time, there is no way to do custom LJ parameters between different
> solvent sites.
>
> Hope this helps,
>
> Tyler
>
> Sent with ProtonMail Secure Email.
>
> ‐‐‐‐‐‐‐ Original Message ‐‐‐‐‐‐‐
>
> On Sunday, January 16th, 2022 at 10:42 PM, Alexis Azucena <
> agazucena.up.edu.ph> wrote:
>
> > Greetings,
> >
> > I have a water-molecule A cosolvent system for my 3D-RISM analysis. I
> >
> > already read the guidelines for creating the .mdl file for any
> cosolvents.
> >
> > In regards to LJ parameters, is it the nonbonded interactions of
> molecule A
> >
> > - molecule A or water - molecule A?
> >
> > Take note that I used molecule A since I cannot disclose the
> cosolvent that
> >
> > I am using. I hope for your assistance in this matter.
> >
> > Thank you.
> >
> > --
> >
> > Alexis G. Azucena, RChE
> >
> > Instructor
> >
> > School of Technology
> >
> > University of the Philippines Visayas
> >
> > *mobile: *+63917 584 1130 | +63918 214 1401
> >
> > *email: *agazucena.up.edu.ph
> >
> > AMBER mailing list
> >
> > AMBER.ambermd.org
> >
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
*Alexis G. Azucena, RChE*
Instructor
*School of Technology*
University of the Philippines Visayas
*mobile: *+63917 584 1130 *|* +63918 214 1401
*email: *agazucena.up.edu.ph
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jan 17 2022 - 18:00:02 PST
