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.
Thanks,
Dr. Soma Roy
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 10 2021 - 07:30:02 PST
