AMBER Archive (2008)

Subject: AMBER: Can sander provide ESP with PBC?

From: Khatcharin Siriwong (skhatcha_at_kku.ac.th)
Date: Mon Apr 21 2008 - 20:36:17 CDT

Dear All,

I am using amber9 and I have an MD trajectory generated by sander module. I would like to calculate the energy of the system in each snapshot for some resons. Is it posiple that sander (or another module) can provide the electrostatic potential (ESP) on atoms by taking into account the periodic boundary condition? If yes, what keyword should be used and do I need to re-generate the trajectory?

Thank you very much in advance.

Regards,

Khatcharin

 

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