AMBER Archive (2004)

Subject: AMBER: Electrostatic potential from the trajectory !

From: Pradipta Bandyopadhyay (pradipta_at_iitg.ernet.in)
Date: Tue Sep 07 2004 - 06:40:09 CDT

Can Ptraj and/or Carnal be used to get the electrostatic potential (ESP)
on a particular atom from the rest of the system from the amber
trajectory?

Also, for the polarizable force field (leaprc.ff02) how to know the values
of converged induced dipole moments (is there any option to write those)?
I want to calculate the ESP from a polarizable simulation.

thanks for any help.

         Pradipta

Dr. Pradipta Bandyopadhyay
Assistant Professor
Dept. of Biotechnology
Indian Institute of Technology, Guwahati
Phone: 91-361-258-2213 (office)
e-mail: pradipta_at_iitg.ernet.in

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