On Mon, Aug 23, 2010, Siddharth Rastogi wrote:
> I am interested to calculate the dipole moments of a protein in ground state
> and excited state. I have run the simulation for both the proteins. How to
> calculate the dipole moment using ptraj? I am not getting the description
> getting under dipole command in the ptraj section of the manual.
What kind of excited state (electronic)? Are you using QM/MM? What commands
are you trying with ptraj? What is the result?
Generally, question need to give specific information in order to elicit
useful replies.
....good luck....dac
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Received on Mon Aug 23 2010 - 05:30:04 PDT
