[AMBER] scientific issue

From: SOMA ROY <iisc.soma.gmail.com>
Date: Wed, 10 Nov 2021 20:41:21 +0530

Dear AMBER Team,

I am writing from the Indian Association for the Cultivation of Science,
India. I am facing an issue and need your help to solve it out.

Problem: I am simulating the aggregation of some small molecules (small
molecule-1). After the simulation, I am going to add another small
molecule (small molecules-2) to the nanoaggregates which may dissipate the
nanoaggregates as observed from the experimental data. Now, I have
performed the simulation of the small molecule-1 aggregation. When I have
added the small molecule-2 to the aggregates, it is clumping with the small
molecule-1. How should I simulate the dissipation of the small molecule-1
nanoaggregates after the addition of the small molecule-2?

Thank you in advance for your valuable time.

Please reply to me if I need to give more information regarding the issue.

Dr. Soma Roy
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Received on Wed Nov 10 2021 - 07:30:02 PST
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