[AMBER] Inquiry on LJ parameters in .mdl file for 3D-RISM

From: Alexis Azucena <agazucena.up.edu.ph>
Date: Mon, 17 Jan 2022 14:42:17 +0800


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*
*School of Technology*
University of the Philippines Visayas
*mobile: *+63917 584 1130 *|* +63918 214 1401
*email: *agazucena.up.edu.ph
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Received on Sun Jan 16 2022 - 23:00:03 PST
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