Hello everyone,
I have just started using GROMACS, and apolise if my question is naive.
Basically, I'd like to ask if anyone has some suggestions regarding the
settings I should use for electrostatic interactions?
I have two protein molecules similar in everyway except, one has a single
negative charge inside the molecule, and another has two opposite charges
facing each other. The opposite charges are close enough to form electrostatic
interactions, so would expect the coloumb energy for this molecule to be less
than the other after minimization/molecular dynamics. However, the results show
that they are almost the same.
Thank you in advance for your help,
Abdullah Ahmed
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