[gmx-users] electrostatic interactions

abdullah ahmed abdullah_renk_ahmed at hotmail.com
Mon May 3 18:04:19 CEST 2010

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
Hotmail: Powerful Free email with security by Microsoft.
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