[AMBER] How to use two different force fields for a molecule?

From: Anhui Wang <wangah.mail.dlut.edu.cn>
Date: Mon, 11 Sep 2017 22:09:05 +0800 (GMT+08:00)

Hello everyone,


I read a paper in which the MD simulation of HP-beta-cyclodextrin was performed with Amber.


HP-beta-cyclodextrin is a cyclic oligosaccharide made up of seven dextrose units and seven hydroxypropyl groups (R group).


Here is the structure of HP-beta-cyclodextrin:






In this paper, the authors use GLYCAM_06j-1 for the dextrose units and GAFF force field for R groups separately. Since they are covalently connected with each other, can you tell me how to use different force fields for different parts of a molecule?


Any help from you will be greatly appreciated.


Yours sincerely,
Anhui


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Received on Mon Sep 11 2017 - 07:30:03 PDT